9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one

C12H14N9O7PS — CID 158772294

IUPAC9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one
SMILESCn1nnnc1Sc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)(O)O[C@H]2C1O
InChIInChI=1S/C12H14N9O7PS/c1-20-12(17-18-19-20)30-11-14-4-7(15-10(13)16-8(4)23)21(11)9-5(22)6-3(27-9)2-26-29(24,25)28-6/h3,5-6,9,22H,2H2,1H3,(H,24,25)(H3,13,15,16,23)/t3?,5?,6-,9-/m1/s1
InChIKeyXQAUQGOEVYWUQU-INNNWQTISA-N
MW459.34 g/mol
LogP-1.85
Rot. Bonds3

About 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one

9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one (PubChem CID 158772294) has the molecular formula C12H14N9O7PS and a molecular weight of 459.34 g/mol. Its IUPAC name is 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one
PubChem CID158772294
Molecular FormulaC12H14N9O7PS
Molecular Weight459.34 g/mol
Exact Mass459.05
IUPAC Name9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one
SMILESCn1nnnc1Sc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)(O)O[C@H]2C1O
InChIInChI=1S/C12H14N9O7PS/c1-20-12(17-18-19-20)30-11-14-4-7(15-10(13)16-8(4)23)21(11)9-5(22)6-3(27-9)2-26-29(24,25)28-6/h3,5-6,9,22H,2H2,1H3,(H,24,25)(H3,13,15,16,23)/t3?,5?,6-,9-/m1/s1
InChIKeyXQAUQGOEVYWUQU-INNNWQTISA-N
XLogP-1.85
TPSA218.41 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one with MolForge

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Related Compounds

9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 136864702
8-bromo Cyclic GMP (sodium salt)
CID 137198964
9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one
CID 161381335
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one
CID 137286147
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-N-hydroxy-6-oxo-1H-purin-8-amine oxide
CID 163145911
methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate
CID 159328877
9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one
CID 161284402
2-amino-9-[(6R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137295286
2-amino-9-[(1S,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 174009991
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136503951
sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
CID 136663940
[4-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid
CID 162469677

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one?
The IUPAC name of 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one (CID 158772294) is 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one.
What is the SMILES notation for 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one?
The canonical SMILES for 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one is Cn1nnnc1Sc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)(O)O[C@H]2C1O.
What is the InChIKey of 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one?
The InChIKey is XQAUQGOEVYWUQU-INNNWQTISA-N. The full InChI is InChI=1S/C12H14N9O7PS/c1-20-12(17-18-19-20)30-11-14-4-7(15-10(13)16-8(4)23)21(11)9-5(22)6-3(27-9)2-26-29(24,25)28-6/h3,5-6,9,22H,2H2,1H3,(H,24,25)(H3,13,15,16,23)/t3?,5?,6-,9-/m1/s1.
What are the key properties of 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one?
9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one has a molecular weight of 459.34 g/mol, XLogP of -1.85, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one is sourced from PubChem (CID 158772294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).