2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one

C10H13N5O5S — CID 171702769

About 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one

2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one (PubChem CID 171702769) has the molecular formula C10H13N5O5S and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
• PubChem CID: 171702769
• Molecular Formula: C10H13N5O5S
• Molecular Weight: 315.31 g/mol
• Exact Mass: 315.06
• IUPAC Name: 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
• SMILES: Nc1nc2c([nH]c(=S)n2C2OC(CO)[C@H](O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)/t2?,4-,5?,8?/m0/s1
• InChIKey: KZELNMSPWPFAEB-IXEBZXDQSA-N
• XLogP: -2.02
• TPSA: 162.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	315.31
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one?

The IUPAC name of 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one (CID 171702769) is 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one.

What is the SMILES notation for 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one?

The canonical SMILES for 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one is Nc1nc2c([nH]c(=S)n2C2OC(CO)[C@H](O)C2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one?

The InChIKey is KZELNMSPWPFAEB-IXEBZXDQSA-N. The full InChI is InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)/t2?,4-,5?,8?/m0/s1.

What are the key properties of 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one?

2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one has a molecular weight of 315.31 g/mol, XLogP of -2.02, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one is sourced from PubChem (CID 171702769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).