sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one

C24H19N5NaO7PS — CID 23672700

IUPACsodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(Sc3ccccc3)n([C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12.[Na+]
InChIInChI=1S/C24H20N5O7PS.Na/c30-18-19-16(12-34-37(32,33)36-19)35-22(18)29-20-17(26-24(29)38-14-9-5-2-6-10-14)21(31)28-11-15(25-23(28)27-20)13-7-3-1-4-8-13;/h1-11,16,18-19,22,30H,12H2,(H,25,27)(H,32,33);/q;+1/p-1/t16-,18-,19-,22-;/m1./s1
InChIKeyRIZOLXVHIBZZRA-PTDFHQROSA-M
MW575.48 g/mol
LogP-0.66
Rot. Bonds4

About sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one

sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 23672700) has the molecular formula C24H19N5NaO7PS and a molecular weight of 575.48 g/mol. Its IUPAC name is sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Namesodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one
PubChem CID23672700
Molecular FormulaC24H19N5NaO7PS
Molecular Weight575.48 g/mol
Exact Mass575.06
IUPAC Namesodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(Sc3ccccc3)n([C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12.[Na+]
InChIInChI=1S/C24H20N5O7PS.Na/c30-18-19-16(12-34-37(32,33)36-19)35-22(18)29-20-17(26-24(29)38-14-9-5-2-6-10-14)21(31)28-11-15(25-23(28)27-20)13-7-3-1-4-8-13;/h1-11,16,18-19,22,30H,12H2,(H,25,27)(H,32,33);/q;+1/p-1/t16-,18-,19-,22-;/m1./s1
InChIKeyRIZOLXVHIBZZRA-PTDFHQROSA-M
XLogP-0.66
TPSA156.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.48
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one (CID 23672700) is sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one is O=c1c2nc(Sc3ccccc3)n([C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12.[Na+].
What is the InChIKey of sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is RIZOLXVHIBZZRA-PTDFHQROSA-M. The full InChI is InChI=1S/C24H20N5O7PS.Na/c30-18-19-16(12-34-37(32,33)36-19)35-22(18)29-20-17(26-24(29)38-14-9-5-2-6-10-14)21(31)28-11-15(25-23(28)27-20)13-7-3-1-4-8-13;/h1-11,16,18-19,22,30H,12H2,(H,25,27)(H,32,33);/q;+1/p-1/t16-,18-,19-,22-;/m1./s1.
What are the key properties of sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one?
sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 575.48 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-phenylsulfanyl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 23672700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).