2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid

C20H17N5O8PS2- — CID 176554810

IUPAC2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1[C@@H]1OC2COP([O-])(=S)O[C@H]2C1O
InChIInChI=1S/C20H18N5O8PS2/c26-12(27)8-36-20-22-13-16(25(20)18-14(28)15-11(32-18)7-31-34(30,35)33-15)23-19-21-10(6-24(19)17(13)29)9-4-2-1-3-5-9/h1-6,11,14-15,18,28H,7-8H2,(H,21,23)(H,26,27)(H,30,35)/p-1/t11?,14?,15-,18-,34?/m1/s1
InChIKeyLOXIMKTWQZMBSV-WPNCKUHLSA-M
MW550.49 g/mol
LogP0.47
Rot. Bonds5

About 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid

2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid (PubChem CID 176554810) has the molecular formula C20H17N5O8PS2- and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid
PubChem CID176554810
Molecular FormulaC20H17N5O8PS2-
Molecular Weight550.49 g/mol
Exact Mass550.03
IUPAC Name2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1[C@@H]1OC2COP([O-])(=S)O[C@H]2C1O
InChIInChI=1S/C20H18N5O8PS2/c26-12(27)8-36-20-22-13-16(25(20)18-14(28)15-11(32-18)7-31-34(30,35)33-15)23-19-21-10(6-24(19)17(13)29)9-4-2-1-3-5-9/h1-6,11,14-15,18,28H,7-8H2,(H,21,23)(H,26,27)(H,30,35)/p-1/t11?,14?,15-,18-,34?/m1/s1
InChIKeyLOXIMKTWQZMBSV-WPNCKUHLSA-M
XLogP0.47
TPSA176.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

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
3-[(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-cyclohexylsulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron
CID 158974507
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]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
CID 23672711
2-bromo-3-[(7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-5H-imidazo[1,2-a]purin-9-one
CID 16760486
3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 174095089
sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one
CID 74084875
3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron
CID 158428488
3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one
CID 176554823
3-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-(4-propan-2-ylphenyl)sulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 174094960
3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron
CID 162112725
3-[(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-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one
CID 162469733
3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one
CID 159747637

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid (CID 176554810) is 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1[C@@H]1OC2COP([O-])(=S)O[C@H]2C1O.
What is the InChIKey of 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid?
The InChIKey is LOXIMKTWQZMBSV-WPNCKUHLSA-M. The full InChI is InChI=1S/C20H18N5O8PS2/c26-12(27)8-36-20-22-13-16(25(20)18-14(28)15-11(32-18)7-31-34(30,35)33-15)23-19-21-10(6-24(19)17(13)29)9-4-2-1-3-5-9/h1-6,11,14-15,18,28H,7-8H2,(H,21,23)(H,26,27)(H,30,35)/p-1/t11?,14?,15-,18-,34?/m1/s1.
What are the key properties of 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid?
2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid has a molecular weight of 550.49 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 176554810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).