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

C21H22N5O6PS — CID 174095089

IUPAC3-[(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
SMILESCCCSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1[C@@H]1OC2COP(O)O[C@H]2[C@@H]1O
InChIInChI=1S/C21H22N5O6PS/c1-2-8-34-21-23-14-17(26(21)19-15(27)16-13(31-19)10-30-33(29)32-16)24-20-22-12(9-25(20)18(14)28)11-6-4-3-5-7-11/h3-7,9,13,15-16,19,27,29H,2,8,10H2,1H3,(H,22,24)/t13?,15-,16+,19+,33?/m0/s1
InChIKeyLUOBCERBCQDAAG-DOINORBXSA-N
MW503.48 g/mol
LogP2.43
Rot. Bonds5

About 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

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 (PubChem CID 174095089) has the molecular formula C21H22N5O6PS and a molecular weight of 503.48 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]-6-phenyl-2-propylsulfanyl-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]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one
PubChem CID174095089
Molecular FormulaC21H22N5O6PS
Molecular Weight503.48 g/mol
Exact Mass503.10
IUPAC Name3-[(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
SMILESCCCSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1[C@@H]1OC2COP(O)O[C@H]2[C@@H]1O
InChIInChI=1S/C21H22N5O6PS/c1-2-8-34-21-23-14-17(26(21)19-15(27)16-13(31-19)10-30-33(29)32-16)24-20-22-12(9-25(20)18(14)28)11-6-4-3-5-7-11/h3-7,9,13,15-16,19,27,29H,2,8,10H2,1H3,(H,22,24)/t13?,15-,16+,19+,33?/m0/s1
InChIKeyLUOBCERBCQDAAG-DOINORBXSA-N
XLogP2.43
TPSA136.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one with MolForge

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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]-6-phenyl-2-propylsulfanyl-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]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one (CID 174095089) is 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.
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]-6-phenyl-2-propylsulfanyl-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]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one is CCCSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1[C@@H]1OC2COP(O)O[C@H]2[C@@H]1O.
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]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is LUOBCERBCQDAAG-DOINORBXSA-N. The full InChI is InChI=1S/C21H22N5O6PS/c1-2-8-34-21-23-14-17(26(21)19-15(27)16-13(31-19)10-30-33(29)32-16)24-20-22-12(9-25(20)18(14)28)11-6-4-3-5-7-11/h3-7,9,13,15-16,19,27,29H,2,8,10H2,1H3,(H,22,24)/t13?,15-,16+,19+,33?/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]-6-phenyl-2-propylsulfanyl-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]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 503.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 11 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]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 174095089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).