9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one

C20H18N5O9PS — CID 161381335

About 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one

9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one (PubChem CID 161381335) has the molecular formula C20H18N5O9PS and a molecular weight of 535.43 g/mol. Its IUPAC name is 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one
• PubChem CID: 161381335
• Molecular Formula: C20H18N5O9PS
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.06
• IUPAC Name: 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one
• SMILES: Cc1cc(=O)oc2cc(Sc3nc4c(=O)[nH]c(N)nc4n3[C@@H]3OC4COP(=O)(O)O[C@H]4C3O)ccc12
• InChI: InChI=1S/C20H18N5O9PS/c1-7-4-12(26)32-10-5-8(2-3-9(7)10)36-20-22-13-16(23-19(21)24-17(13)28)25(20)18-14(27)15-11(33-18)6-31-35(29,30)34-15/h2-5,11,14-15,18,27H,6H2,1H3,(H,29,30)(H3,21,23,24,28)/t11?,14?,15-,18-/m1/s1
• InChIKey: NEVGJDDMJCOGEA-LBPZPORJSA-N
• XLogP: 1.04
• TPSA: 205.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one?

The IUPAC name of 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one (CID 161381335) is 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one.

What is the SMILES notation for 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one?

The canonical SMILES for 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one is Cc1cc(=O)oc2cc(Sc3nc4c(=O)[nH]c(N)nc4n3[C@@H]3OC4COP(=O)(O)O[C@H]4C3O)ccc12.

What is the InChIKey of 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one?

The InChIKey is NEVGJDDMJCOGEA-LBPZPORJSA-N. The full InChI is InChI=1S/C20H18N5O9PS/c1-7-4-12(26)32-10-5-8(2-3-9(7)10)36-20-22-13-16(23-19(21)24-17(13)28)25(20)18-14(27)15-11(33-18)6-31-35(29,30)34-15/h2-5,11,14-15,18,27H,6H2,1H3,(H,29,30)(H3,21,23,24,28)/t11?,14?,15-,18-/m1/s1.

What are the key properties of 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one?

9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one has a molecular weight of 535.43 g/mol, XLogP of 1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one is sourced from PubChem (CID 161381335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).