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

C12H16N5O8PS — CID 136864702

IUPAC9-[(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
SMILESNc1nc2c(nc(SCCO)n2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N5O8PS/c13-11-15-8-5(9(20)16-11)14-12(27-2-1-18)17(8)10-6(19)7-4(24-10)3-23-26(21,22)25-7/h4,6-7,10,18-19H,1-3H2,(H,21,22)(H3,13,15,16,20)/t4-,6-,7-,10-/m1/s1
InChIKeyYTADPDPFROSNDY-KQYNXXCUSA-N
MW421.33 g/mol
LogP-1.44
Rot. Bonds4

About 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

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 (PubChem CID 136864702) has the molecular formula C12H16N5O8PS and a molecular weight of 421.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID136864702
Molecular FormulaC12H16N5O8PS
Molecular Weight421.33 g/mol
Exact Mass421.05
IUPAC Name9-[(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
SMILESNc1nc2c(nc(SCCO)n2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N5O8PS/c13-11-15-8-5(9(20)16-11)14-12(27-2-1-18)17(8)10-6(19)7-4(24-10)3-23-26(21,22)25-7/h4,6-7,10,18-19H,1-3H2,(H,21,22)(H3,13,15,16,20)/t4-,6-,7-,10-/m1/s1
InChIKeyYTADPDPFROSNDY-KQYNXXCUSA-N
XLogP-1.44
TPSA195.04 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one
CID 158772294
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-8-(2-azidoethylsulfanyl)-1H-purin-6-one
CID 162469668
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
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-[(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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 137143110
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
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,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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(nc(SCCO)n2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is YTADPDPFROSNDY-KQYNXXCUSA-N. The full InChI is InChI=1S/C12H16N5O8PS/c13-11-15-8-5(9(20)16-11)14-12(27-2-1-18)17(8)10-6(19)7-4(24-10)3-23-26(21,22)25-7/h4,6-7,10,18-19H,1-3H2,(H,21,22)(H3,13,15,16,20)/t4-,6-,7-,10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.33 g/mol, XLogP of -1.44, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136864702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).