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

C12H13N5O5 — CID 176543877

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

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 176543877) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 176543877
• Molecular Formula: C12H13N5O5
• Molecular Weight: 307.27 g/mol
• Exact Mass: 307.09
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: C=C=C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C12H13N5O5/c1-2-4(18)8-6(19)7(20)11(22-8)17-3-14-5-9(17)15-12(13)16-10(5)21/h3,6-8,11,18-20H,1H2,(H3,13,15,16,21)/t6-,7+,8+,11+/m0/s1
• InChIKey: ZIHYPAHIECPTHW-PRKAOEEVSA-N
• XLogP: -1.45
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.27
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one (CID 176543877) is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)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-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one is C=C=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-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is ZIHYPAHIECPTHW-PRKAOEEVSA-N. The full InChI is InChI=1S/C12H13N5O5/c1-2-4(18)8-6(19)7(20)11(22-8)17-3-14-5-9(17)15-12(13)16-10(5)21/h3,6-8,11,18-20H,1H2,(H3,13,15,16,21)/t6-,7+,8+,11+/m0/s1.

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

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 307.27 g/mol, XLogP of -1.45, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 176543877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).