2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one

C11H15N5O7S — CID 135976322

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

2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one (PubChem CID 135976322) has the molecular formula C11H15N5O7S and a molecular weight of 361.34 g/mol. Its IUPAC name is 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
• PubChem CID: 135976322
• Molecular Formula: C11H15N5O7S
• Molecular Weight: 361.34 g/mol
• Exact Mass: 361.07
• IUPAC Name: 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
• SMILES: CS(=O)(=O)c1nc2c(=O)[nH]c(N)nc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C11H15N5O7S/c1-24(21,22)11-13-4-7(14-10(12)15-8(4)20)16(11)9-6(19)5(18)3(2-17)23-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,14,15,20)/t3-,5-,6-,9?/m1/s1
• InChIKey: AVRXZAZVHJOTBC-LZGMGDPASA-N
• XLogP: -3.28
• TPSA: 193.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.34
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one (CID 135976322) is 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one is CS(=O)(=O)c1nc2c(=O)[nH]c(N)nc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one?

The InChIKey is AVRXZAZVHJOTBC-LZGMGDPASA-N. The full InChI is InChI=1S/C11H15N5O7S/c1-24(21,22)11-13-4-7(14-10(12)15-8(4)20)16(11)9-6(19)5(18)3(2-17)23-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,14,15,20)/t3-,5-,6-,9?/m1/s1.

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

2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one has a molecular weight of 361.34 g/mol, XLogP of -3.28, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one is sourced from PubChem (CID 135976322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).