2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol

C13H18N6O3 — CID 175693565

IUPAC2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol
SMILESNC1=NC(O)(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)O3)c2N1
InChIInChI=1S/C13H18N6O3/c14-12-16-11-10(13(21,18-12)17-7-1-2-7)15-6-19(11)9-4-3-8(5-20)22-9/h3-4,6-9,17,20-21H,1-2,5H2,(H3,14,16,18)/t8-,9+,13?/m0/s1
InChIKeyFVTQTFOVSZJSEA-GIKRIXFASA-N
MW306.33 g/mol
LogP-1.08
Rot. Bonds4

About 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol

2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol (PubChem CID 175693565) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol.

Molecular Properties

Compound Name2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol
PubChem CID175693565
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol
SMILESNC1=NC(O)(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)O3)c2N1
InChIInChI=1S/C13H18N6O3/c14-12-16-11-10(13(21,18-12)17-7-1-2-7)15-6-19(11)9-4-3-8(5-20)22-9/h3-4,6-9,17,20-21H,1-2,5H2,(H3,14,16,18)/t8-,9+,13?/m0/s1
InChIKeyFVTQTFOVSZJSEA-GIKRIXFASA-N
XLogP-1.08
TPSA129.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol?
The IUPAC name of 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol (CID 175693565) is 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol.
What is the SMILES notation for 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol?
The canonical SMILES for 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol is NC1=NC(O)(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)O3)c2N1.
What is the InChIKey of 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol?
The InChIKey is FVTQTFOVSZJSEA-GIKRIXFASA-N. The full InChI is InChI=1S/C13H18N6O3/c14-12-16-11-10(13(21,18-12)17-7-1-2-7)15-6-19(11)9-4-3-8(5-20)22-9/h3-4,6-9,17,20-21H,1-2,5H2,(H3,14,16,18)/t8-,9+,13?/m0/s1.
What are the key properties of 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol?
2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol has a molecular weight of 306.33 g/mol, XLogP of -1.08, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(cyclopropylamino)-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-ol is sourced from PubChem (CID 175693565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).