Amdoxovir , Human immunodeficiency virus type 1 reverse transcriptase inhibitor, CAS No.145514-04-1, Human immunodeficiency virus type 1 reverse transcriptase inhibitor

CAS: 145514-04-1 Cat. No.: A670966 Molecular Weight: 252.23 PubChem CID: 124088

Synonyms

Amdoxovir | ((-))-DAPD | (-)-(2R,4R)-2-Amino-(2-(hydroxymethyl)-1,3-dioxolan-4-yl)adenine | [(2R,4R)-4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methanol | D02890 | AMDOXOVIR [INN] | (-)-DAPD | AKOS027326607 | UNII-54I81H0M9C | 1,3-Dioxolane-2-methanol, 4

Storage

Room temperature

Specifications

Synonyms

Amdoxovir | ((-))-DAPD | (-)-(2R, 4R)-2-Amino-(2-(hydroxymethyl)-1, 3-dioxolan-4-yl)adenine | [(2R, 4R)-4-(2, 6-diaminopurin-9-yl)-1, 3-dioxolan-2-yl]methanol | D02890 | AMDOXOVIR [INN] | (-)-DAPD | AKOS027326607 | UNII-54I81H0M9C | 1, 3-Dioxolane-2-methanol, 4

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

Product Properties

• ALogP: -1.2

Names and Identifiers

• Canonical Smiles: C1C(OC(O1)CO)N2C=NC3=C(N=C(N=C32)N)N
• IUPAC Name: [(2R,4R)-4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methanol
• InChIKey: RLAHNGKRJJEIJL-RFZPGFLSSA-N
• INCHI: 1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m1/s1
• Isomeric SMILES: C1[C@@H](O[C@@H](O1)CO)N2C=NC3=C(N=C(N=C32)N)N
• PubChem CID: 124088
• Molecular Weight: 252.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Acetals Primary amines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Aminopyrimidine - N-substituted imidazole - Imidolactam - Pyrimidine - Meta-dioxolane - Azole - Heteroaromatic compound - Imidazole - Acetal - Oxacycle - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Alcohol - Organooxygen compound - Primary alcohol - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

Homo sapiens (32628 Activities)

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CCRF-CEM (65223 Activities)

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Huh-7 (12904 Activities)

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HepG2 (196354 Activities)

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Associated Targets(non-human)

Hepatitis B virus (7925 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Duck hepatitis B virus (235 Activities)

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Rhesus monkey (3147 Activities)

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Vero (26788 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 252.230 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 252.097 Da
• Monoisotopic Mass: 252.097 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 308.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1