2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

C13H18N6O3 — CID 135992586

IUPAC2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILESNCC#CN1CN([C@H]2CC[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C13H18N6O3/c14-4-1-5-18-7-19(9-3-2-8(6-20)22-9)11-10(18)12(21)17-13(15)16-11/h8-9,20H,2-4,6-7,14H2,(H3,15,16,17,21)/t8-,9+/m0/s1
InChIKeyBJYREFAONKDWHA-DTWKUNHWSA-N
MW306.33 g/mol
LogP-1.65
Rot. Bonds2

About 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (PubChem CID 135992586) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
PubChem CID135992586
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILESNCC#CN1CN([C@H]2CC[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C13H18N6O3/c14-4-1-5-18-7-19(9-3-2-8(6-20)22-9)11-10(18)12(21)17-13(15)16-11/h8-9,20H,2-4,6-7,14H2,(H3,15,16,17,21)/t8-,9+/m0/s1
InChIKeyBJYREFAONKDWHA-DTWKUNHWSA-N
XLogP-1.65
TPSA133.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The IUPAC name of 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (CID 135992586) is 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is NCC#CN1CN([C@H]2CC[C@@H](CO)O2)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The InChIKey is BJYREFAONKDWHA-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H18N6O3/c14-4-1-5-18-7-19(9-3-2-8(6-20)22-9)11-10(18)12(21)17-13(15)16-11/h8-9,20H,2-4,6-7,14H2,(H3,15,16,17,21)/t8-,9+/m0/s1.
What are the key properties of 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one has a molecular weight of 306.33 g/mol, XLogP of -1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(3-aminoprop-1-ynyl)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is sourced from PubChem (CID 135992586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).