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

C27H26N5O6PS — CID 174094960

IUPAC3-[(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
SMILESCC(C)c1ccc(Sc2nc3c(=O)n4cc(-c5ccccc5)[nH]c4nc3n2[C@@H]2OC3COP(O)O[C@H]3C2O)cc1
InChIInChI=1S/C27H26N5O6PS/c1-14(2)15-8-10-17(11-9-15)40-27-29-20-23(32(27)25-21(33)22-19(37-25)13-36-39(35)38-22)30-26-28-18(12-31(26)24(20)34)16-6-4-3-5-7-16/h3-12,14,19,21-22,25,33,35H,13H2,1-2H3,(H,28,30)/t19?,21?,22-,25-,39?/m1/s1
InChIKeyDHGUNPPLEJYRNM-PKUOVVBGSA-N
MW579.58 g/mol
LogP4.21
Rot. Bonds5

About 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

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 (PubChem CID 174094960) has the molecular formula C27H26N5O6PS and a molecular weight of 579.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID174094960
Molecular FormulaC27H26N5O6PS
Molecular Weight579.58 g/mol
Exact Mass579.13
IUPAC Name3-[(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
SMILESCC(C)c1ccc(Sc2nc3c(=O)n4cc(-c5ccccc5)[nH]c4nc3n2[C@@H]2OC3COP(O)O[C@H]3C2O)cc1
InChIInChI=1S/C27H26N5O6PS/c1-14(2)15-8-10-17(11-9-15)40-27-29-20-23(32(27)25-21(33)22-19(37-25)13-36-39(35)38-22)30-26-28-18(12-31(26)24(20)34)16-6-4-3-5-7-16/h3-12,14,19,21-22,25,33,35H,13H2,1-2H3,(H,28,30)/t19?,21?,22-,25-,39?/m1/s1
InChIKeyDHGUNPPLEJYRNM-PKUOVVBGSA-N
XLogP4.21
TPSA136.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(Sc2nc3c(=O)n4cc(-c5ccccc5)[nH]c4nc3n2[C@@H]2OC3COP(O)O[C@H]3C2O)cc1.
What is the InChIKey of 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?
The InChIKey is DHGUNPPLEJYRNM-PKUOVVBGSA-N. The full InChI is InChI=1S/C27H26N5O6PS/c1-14(2)15-8-10-17(11-9-15)40-27-29-20-23(32(27)25-21(33)22-19(37-25)13-36-39(35)38-22)30-26-28-18(12-31(26)24(20)34)16-6-4-3-5-7-16/h3-12,14,19,21-22,25,33,35H,13H2,1-2H3,(H,28,30)/t19?,21?,22-,25-,39?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 579.58 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174094960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).