2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol

C13H18N6O3 — CID 156545360

IUPAC2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol
SMILESNc1nc(NCC(O)O)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIInChI=1S/C13H18N6O3/c14-13-17-11(15-4-9(21)22)10-12(18-13)19(6-16-10)8-2-1-7(3-8)5-20/h1-2,6-9,20-22H,3-5H2,(H3,14,15,17,18)/t7-,8+/m1/s1
InChIKeyQTKDIWDYCKVQLT-SFYZADRCSA-N
MW306.33 g/mol
LogP-0.76
Rot. Bonds5

About 2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol

2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol (PubChem CID 156545360) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol
PubChem CID156545360
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol
SMILESNc1nc(NCC(O)O)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIInChI=1S/C13H18N6O3/c14-13-17-11(15-4-9(21)22)10-12(18-13)19(6-16-10)8-2-1-7(3-8)5-20/h1-2,6-9,20-22H,3-5H2,(H3,14,15,17,18)/t7-,8+/m1/s1
InChIKeyQTKDIWDYCKVQLT-SFYZADRCSA-N
XLogP-0.76
TPSA142.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-0.76
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-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol?
The IUPAC name of 2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol (CID 156545360) is 2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol.
What is the SMILES notation for 2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol?
The canonical SMILES for 2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol is Nc1nc(NCC(O)O)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.
What is the InChIKey of 2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol?
The InChIKey is QTKDIWDYCKVQLT-SFYZADRCSA-N. The full InChI is InChI=1S/C13H18N6O3/c14-13-17-11(15-4-9(21)22)10-12(18-13)19(6-16-10)8-2-1-7(3-8)5-20/h1-2,6-9,20-22H,3-5H2,(H3,14,15,17,18)/t7-,8+/m1/s1.
What are the key properties of 2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol?
2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol has a molecular weight of 306.33 g/mol, XLogP of -0.76, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol is sourced from PubChem (CID 156545360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).