2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one

C12H16N6O5 — CID 140578438

About 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 140578438) has the molecular formula C12H16N6O5 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 140578438
• Molecular Formula: C12H16N6O5
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.12
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one
• SMILES: CNC=C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C12H16N6O5/c1-14-2-4(19)8-6(20)7(21)11(23-8)18-3-15-5-9(18)16-12(13)17-10(5)22/h2-3,6-8,11,14,19-21H,1H3,(H3,13,16,17,22)/t6-,7+,8+,11+/m0/s1
• InChIKey: KHYDFXNZQKBWPB-PRKAOEEVSA-N
• XLogP: -2.06
• TPSA: 171.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	324.30
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one (CID 140578438) is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one is CNC=C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is KHYDFXNZQKBWPB-PRKAOEEVSA-N. The full InChI is InChI=1S/C12H16N6O5/c1-14-2-4(19)8-6(20)7(21)11(23-8)18-3-15-5-9(18)16-12(13)17-10(5)22/h2-3,6-8,11,14,19-21H,1H3,(H3,13,16,17,22)/t6-,7+,8+,11+/m0/s1.

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

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 324.30 g/mol, XLogP of -2.06, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 140578438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).