9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine

C12H20BrN5O6P+ — CID 136991200

IUPAC9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine
SMILESCOC1C(N2C3=C(C(N)=NCN3)N(C)C2Br)O[C@@H]2CO[P+](O)(O)O[C@@H]12
InChIInChI=1S/C12H20BrN5O6P/c1-17-6-9(14)15-4-16-10(6)18(12(17)13)11-8(21-2)7-5(23-11)3-22-25(19,20)24-7/h5,7-8,11-12,16,19-20H,3-4H2,1-2H3,(H2,14,15)/q+1/t5-,7-,8?,11?,12?/m1/s1
InChIKeyWNGRJCSPENNJLR-KNAKDPNCSA-N
MW441.20 g/mol
LogP-1.18
Rot. Bonds2

About 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine

9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine (PubChem CID 136991200) has the molecular formula C12H20BrN5O6P+ and a molecular weight of 441.20 g/mol. Its IUPAC name is 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine.

Molecular Properties

Compound Name9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine
PubChem CID136991200
Molecular FormulaC12H20BrN5O6P+
Molecular Weight441.20 g/mol
Exact Mass440.03
IUPAC Name9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine
SMILESCOC1C(N2C3=C(C(N)=NCN3)N(C)C2Br)O[C@@H]2CO[P+](O)(O)O[C@@H]12
InChIInChI=1S/C12H20BrN5O6P/c1-17-6-9(14)15-4-16-10(6)18(12(17)13)11-8(21-2)7-5(23-11)3-22-25(19,20)24-7/h5,7-8,11-12,16,19-20H,3-4H2,1-2H3,(H2,14,15)/q+1/t5-,7-,8?,11?,12?/m1/s1
InChIKeyWNGRJCSPENNJLR-KNAKDPNCSA-N
XLogP-1.18
TPSA134.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.20
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 135505390
[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566172
9-[(7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,6,7,8-tetrahydropurin-6-amine
CID 118486581
9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine
CID 118486618
9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine
CID 118486622
9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine
CID 136991196
9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine
CID 136991199
CID 173634671
CID 173634671
CID 173634689
CID 173634689
CID 173634756
CID 173634756

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine?
The IUPAC name of 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine (CID 136991200) is 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine.
What is the SMILES notation for 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine?
The canonical SMILES for 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine is COC1C(N2C3=C(C(N)=NCN3)N(C)C2Br)O[C@@H]2CO[P+](O)(O)O[C@@H]12.
What is the InChIKey of 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine?
The InChIKey is WNGRJCSPENNJLR-KNAKDPNCSA-N. The full InChI is InChI=1S/C12H20BrN5O6P/c1-17-6-9(14)15-4-16-10(6)18(12(17)13)11-8(21-2)7-5(23-11)3-22-25(19,20)24-7/h5,7-8,11-12,16,19-20H,3-4H2,1-2H3,(H2,14,15)/q+1/t5-,7-,8?,11?,12?/m1/s1.
What are the key properties of 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine?
9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine has a molecular weight of 441.20 g/mol, XLogP of -1.18, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-7-methyl-3,8-dihydro-2H-purin-6-amine is sourced from PubChem (CID 136991200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).