3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one

C31H27N5O6S2 — CID 155521529

About 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one

3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one (PubChem CID 155521529) has the molecular formula C31H27N5O6S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(naphthalen-1-ylmethylsulfanyl)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-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one
• PubChem CID: 155521529
• Molecular Formula: C31H27N5O6S2
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.14
• IUPAC Name: 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one
• SMILES: Nc1nc(SCc2cc3ccccc3oc2=O)c2nc(SCc3cccc4ccccc34)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C31H27N5O6S2/c32-30-34-26-23(27(35-30)43-15-19-12-17-7-2-4-11-21(17)42-29(19)40)33-31(36(26)28-25(39)24(38)22(13-37)41-28)44-14-18-9-5-8-16-6-1-3-10-20(16)18/h1-12,22,24-25,28,37-39H,13-15H2,(H2,32,34,35)/t22-,24-,25-,28-/m1/s1
• InChIKey: OXQSHCOXBANXRD-ZYWWQZICSA-N
• XLogP: 3.86
• TPSA: 169.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(naphthalen-1-ylmethylsulfanyl)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-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one (CID 155521529) is 3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(naphthalen-1-ylmethylsulfanyl)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-(naphthalen-1-ylmethylsulfanyl)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-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one is Nc1nc(SCc2cc3ccccc3oc2=O)c2nc(SCc3cccc4ccccc34)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-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one?

The InChIKey is OXQSHCOXBANXRD-ZYWWQZICSA-N. The full InChI is InChI=1S/C31H27N5O6S2/c32-30-34-26-23(27(35-30)43-15-19-12-17-7-2-4-11-21(17)42-29(19)40)33-31(36(26)28-25(39)24(38)22(13-37)41-28)44-14-18-9-5-8-16-6-1-3-10-20(16)18/h1-12,22,24-25,28,37-39H,13-15H2,(H2,32,34,35)/t22-,24-,25-,28-/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-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one?

3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 629.72 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 13 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-(naphthalen-1-ylmethylsulfanyl)purin-6-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 155521529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).