2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid

C12H15N5O7S — CID 137036987

About 2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid

2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid (PubChem CID 137036987) has the molecular formula C12H15N5O7S and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid
• PubChem CID: 137036987
• Molecular Formula: C12H15N5O7S
• Molecular Weight: 373.35 g/mol
• Exact Mass: 373.07
• IUPAC Name: 2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid
• SMILES: Nc1nc2c(nc(SCC(=O)O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C12H15N5O7S/c13-11-15-8-5(9(23)16-11)14-12(25-2-4(19)20)17(8)10-7(22)6(21)3(1-18)24-10/h3,6-7,10,18,21-22H,1-2H2,(H,19,20)(H3,13,15,16,23)/t3-,6+,7-,10-/m1/s1
• InChIKey: NCELYEUIJBVZHF-CMYBKFOJSA-N
• XLogP: -2.51
• TPSA: 196.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	373.35
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid (CID 137036987) is 2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid.

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

The canonical SMILES for 2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid is Nc1nc2c(nc(SCC(=O)O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1.

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

The InChIKey is NCELYEUIJBVZHF-CMYBKFOJSA-N. The full InChI is InChI=1S/C12H15N5O7S/c13-11-15-8-5(9(23)16-11)14-12(25-2-4(19)20)17(8)10-7(22)6(21)3(1-18)24-10/h3,6-7,10,18,21-22H,1-2H2,(H,19,20)(H3,13,15,16,23)/t3-,6+,7-,10-/m1/s1.

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

2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid has a molecular weight of 373.35 g/mol, XLogP of -2.51, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid is sourced from PubChem (CID 137036987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).