9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine

C16H18N6O6PS+ — CID 91567402

IUPAC9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine
SMILESCOC1[C@H](n2c(Sc3ccccn3)nc3c(N)ncnc32)O[C@@H]2CO[P+](O)(O)O[C@@H]12
InChIInChI=1S/C16H18N6O6PS/c1-25-12-11-8(6-26-29(23,24)28-11)27-15(12)22-14-10(13(17)19-7-20-14)21-16(22)30-9-4-2-3-5-18-9/h2-5,7-8,11-12,15,23-24H,6H2,1H3,(H2,17,19,20)/q+1/t8-,11-,12?,15-/m1/s1
InChIKeyCWMBOVAFRDLXGB-RWIYKWMLSA-N
MW453.40 g/mol
LogP0.94
Rot. Bonds4

About 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine

9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine (PubChem CID 91567402) has the molecular formula C16H18N6O6PS+ and a molecular weight of 453.40 g/mol. Its IUPAC name is 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine.

Molecular Properties

Compound Name9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine
PubChem CID91567402
Molecular FormulaC16H18N6O6PS+
Molecular Weight453.40 g/mol
Exact Mass453.07
IUPAC Name9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine
SMILESCOC1[C@H](n2c(Sc3ccccn3)nc3c(N)ncnc32)O[C@@H]2CO[P+](O)(O)O[C@@H]12
InChIInChI=1S/C16H18N6O6PS/c1-25-12-11-8(6-26-29(23,24)28-11)27-15(12)22-14-10(13(17)19-7-20-14)21-16(22)30-9-4-2-3-5-18-9/h2-5,7-8,11-12,15,23-24H,6H2,1H3,(H2,17,19,20)/q+1/t8-,11-,12?,15-/m1/s1
InChIKeyCWMBOVAFRDLXGB-RWIYKWMLSA-N
XLogP0.94
TPSA159.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-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

sodium;9-[(4aR,6R,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-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride
CID 162294335
9-[(4aS,6R,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-phenylmethoxypurin-6-amine
CID 58637988
9-[(4aS,6R,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-hexylsulfanylpurin-6-amine
CID 58637982
9-[(4aR,7R,7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanylpurin-6-amine
CID 166639980
CID 90086077
CID 90086077
(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 154166899
(4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 121486849
(6R,7S)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 16760253
CID 169408565
CID 169408565
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
CID 90088761
CID 90088761
CID 90088656
CID 90088656

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine?
The IUPAC name of 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine (CID 91567402) is 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine.
What is the SMILES notation for 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine?
The canonical SMILES for 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine is COC1[C@H](n2c(Sc3ccccn3)nc3c(N)ncnc32)O[C@@H]2CO[P+](O)(O)O[C@@H]12.
What is the InChIKey of 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine?
The InChIKey is CWMBOVAFRDLXGB-RWIYKWMLSA-N. The full InChI is InChI=1S/C16H18N6O6PS/c1-25-12-11-8(6-26-29(23,24)28-11)27-15(12)22-14-10(13(17)19-7-20-14)21-16(22)30-9-4-2-3-5-18-9/h2-5,7-8,11-12,15,23-24H,6H2,1H3,(H2,17,19,20)/q+1/t8-,11-,12?,15-/m1/s1.
What are the key properties of 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine?
9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine has a molecular weight of 453.40 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine is sourced from PubChem (CID 91567402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).