3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one

C30H25N5O8S2 — CID 155533112

About 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one

3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one (PubChem CID 155533112) has the molecular formula C30H25N5O8S2 and a molecular weight of 647.69 g/mol. Its IUPAC name is 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one
• PubChem CID: 155533112
• Molecular Formula: C30H25N5O8S2
• Molecular Weight: 647.69 g/mol
• Exact Mass: 647.11
• IUPAC Name: 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one
• SMILES: Nc1nc(SCc2cc3ccccc3oc2=O)c2nc(SCc3cc4ccccc4oc3=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C30H25N5O8S2/c31-29-33-24-21(25(34-29)44-12-16-9-14-5-1-3-7-18(14)42-27(16)39)32-30(35(24)26-23(38)22(37)20(11-36)41-26)45-13-17-10-15-6-2-4-8-19(15)43-28(17)40/h1-10,20,22-23,26,36-38H,11-13H2,(H2,31,33,34)/t20-,22-,23-,26-/m1/s1
• InChIKey: NQIRFECFOCZEBL-HUBRGWSESA-N
• XLogP: 2.82
• TPSA: 199.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.69
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one?

The IUPAC name of 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one (CID 155533112) is 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one.

What is the SMILES notation for 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one?

The canonical SMILES for 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one is Nc1nc(SCc2cc3ccccc3oc2=O)c2nc(SCc3cc4ccccc4oc3=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one?

The InChIKey is NQIRFECFOCZEBL-HUBRGWSESA-N. The full InChI is InChI=1S/C30H25N5O8S2/c31-29-33-24-21(25(34-29)44-12-16-9-14-5-1-3-7-18(14)42-27(16)39)32-30(35(24)26-23(38)22(37)20(11-36)41-26)45-13-17-10-15-6-2-4-8-19(15)43-28(17)40/h1-10,20,22-23,26,36-38H,11-13H2,(H2,31,33,34)/t20-,22-,23-,26-/m1/s1.

What are the key properties of 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one?

3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 647.69 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 155533112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).