2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol

C14H20N6O3 — CID 19822751

IUPAC2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol
SMILESNc1nc(NC(CO)CO)c2ncn(C3C=CC(CO)C3)c2n1
InChIInChI=1S/C14H20N6O3/c15-14-18-12(17-9(5-22)6-23)11-13(19-14)20(7-16-11)10-2-1-8(3-10)4-21/h1-2,7-10,21-23H,3-6H2,(H3,15,17,18,19)
InChIKeyMMBWGYDQCQCJIQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP-0.72
Rot. Bonds6

About 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol

2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol (PubChem CID 19822751) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol
PubChem CID19822751
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol
SMILESNc1nc(NC(CO)CO)c2ncn(C3C=CC(CO)C3)c2n1
InChIInChI=1S/C14H20N6O3/c15-14-18-12(17-9(5-22)6-23)11-13(19-14)20(7-16-11)10-2-1-8(3-10)4-21/h1-2,7-10,21-23H,3-6H2,(H3,15,17,18,19)
InChIKeyMMBWGYDQCQCJIQ-UHFFFAOYSA-N
XLogP-0.72
TPSA142.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol with MolForge

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Related Compounds

2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol
CID 156545360
[(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol
CID 171382578
[(1R,4S)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10243640
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide
CID 67082550
[(1R,4S)-4-[2-amino-6-(cyclooctylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646157
[(1R,4R)-4-[2-amino-6-[(2,2,3,3-tetradeuteriocyclopropyl)amino]purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrochloride
CID 71312693
[(1R,4S)-4-[2-amino-6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646989
[4-[2-amino-6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 19822746
2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purine-6-carboxylic acid
CID 156545301
[(1S,4R)-4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 67797601
[4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 19822707
[(1S)-4-(2-amino-6-cyclobutylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 137385142

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol (CID 19822751) is 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol is Nc1nc(NC(CO)CO)c2ncn(C3C=CC(CO)C3)c2n1.
What is the InChIKey of 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol?
The InChIKey is MMBWGYDQCQCJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c15-14-18-12(17-9(5-22)6-23)11-13(19-14)20(7-16-11)10-2-1-8(3-10)4-21/h1-2,7-10,21-23H,3-6H2,(H3,15,17,18,19).
What are the key properties of 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol?
2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol has a molecular weight of 320.35 g/mol, XLogP of -0.72, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol is sourced from PubChem (CID 19822751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).