3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one

C28H22N5O8PS — CID 174095071

IUPAC3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one
SMILESCc1cc(=O)oc2cc(Sc3nc4c(=O)n5cc(-c6ccccc6)[nH]c5nc4n3[C@@H]3OC4COP(O)O[C@H]4[C@@H]3O)ccc12
InChIInChI=1S/C28H22N5O8PS/c1-13-9-20(34)39-18-10-15(7-8-16(13)18)43-28-30-21-24(33(28)26-22(35)23-19(40-26)12-38-42(37)41-23)31-27-29-17(11-32(27)25(21)36)14-5-3-2-4-6-14/h2-11,19,22-23,26,35,37H,12H2,1H3,(H,29,31)/t19?,22-,23+,26+,42?/m0/s1
InChIKeyLXAPOSDANBIMCT-ZVNDTEBPSA-N
MW619.55 g/mol
LogP3.50
Rot. Bonds4

About 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one

3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 174095071) has the molecular formula C28H22N5O8PS and a molecular weight of 619.55 g/mol. Its IUPAC name is 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one
PubChem CID174095071
Molecular FormulaC28H22N5O8PS
Molecular Weight619.55 g/mol
Exact Mass619.09
IUPAC Name3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one
SMILESCc1cc(=O)oc2cc(Sc3nc4c(=O)n5cc(-c6ccccc6)[nH]c5nc4n3[C@@H]3OC4COP(O)O[C@H]4[C@@H]3O)ccc12
InChIInChI=1S/C28H22N5O8PS/c1-13-9-20(34)39-18-10-15(7-8-16(13)18)43-28-30-21-24(33(28)26-22(35)23-19(40-26)12-38-42(37)41-23)31-27-29-17(11-32(27)25(21)36)14-5-3-2-4-6-14/h2-11,19,22-23,26,35,37H,12H2,1H3,(H,29,31)/t19?,22-,23+,26+,42?/m0/s1
InChIKeyLXAPOSDANBIMCT-ZVNDTEBPSA-N
XLogP3.50
TPSA166.34 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one (CID 174095071) is 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one is Cc1cc(=O)oc2cc(Sc3nc4c(=O)n5cc(-c6ccccc6)[nH]c5nc4n3[C@@H]3OC4COP(O)O[C@H]4[C@@H]3O)ccc12.
What is the InChIKey of 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is LXAPOSDANBIMCT-ZVNDTEBPSA-N. The full InChI is InChI=1S/C28H22N5O8PS/c1-13-9-20(34)39-18-10-15(7-8-16(13)18)43-28-30-21-24(33(28)26-22(35)23-19(40-26)12-38-42(37)41-23)31-27-29-17(11-32(27)25(21)36)14-5-3-2-4-6-14/h2-11,19,22-23,26,35,37H,12H2,1H3,(H,29,31)/t19?,22-,23+,26+,42?/m0/s1.
What are the key properties of 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 619.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(4-methyl-2-oxochromen-7-yl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 174095071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).