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

C10H14N5O5+ — CID 135976398

IUPAC2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one
SMILESNc1nc2[nH]c[n+](C3O[C@H](CO)[C@H](O)[C@H]3O)c2c(=O)[nH]1
InChIInChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)15(2-12-7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/p+1/t3-,5+,6-,9?/m1/s1
InChIKeyZUTSIPKQKRZENB-CWKJFMEPSA-O
MW284.25 g/mol
LogP-3.27
Rot. Bonds2

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

2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one (PubChem CID 135976398) has the molecular formula C10H14N5O5+ and a molecular weight of 284.25 g/mol. Its IUPAC name is 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one.

Molecular Properties

Compound Name2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one
PubChem CID135976398
Molecular FormulaC10H14N5O5+
Molecular Weight284.25 g/mol
Exact Mass284.10
IUPAC Name2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one
SMILESNc1nc2[nH]c[n+](C3O[C@H](CO)[C@H](O)[C@H]3O)c2c(=O)[nH]1
InChIInChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)15(2-12-7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/p+1/t3-,5+,6-,9?/m1/s1
InChIKeyZUTSIPKQKRZENB-CWKJFMEPSA-O
XLogP-3.27
TPSA161.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.25
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one?
The IUPAC name of 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one (CID 135976398) is 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one.
What is the SMILES notation for 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one?
The canonical SMILES for 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one is Nc1nc2[nH]c[n+](C3O[C@H](CO)[C@H](O)[C@H]3O)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one?
The InChIKey is ZUTSIPKQKRZENB-CWKJFMEPSA-O. The full InChI is InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)15(2-12-7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/p+1/t3-,5+,6-,9?/m1/s1.
What are the key properties of 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one?
2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one has a molecular weight of 284.25 g/mol, XLogP of -3.27, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,9-dihydropurin-7-ium-6-one is sourced from PubChem (CID 135976398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).