2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate

C11H15N5O3 — CID 135548411

IUPAC2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate
SMILESNc1nc2c(ncn2C2CC=C(CO)C2)c(=O)[nH]1.O
InChIInChI=1S/C11H13N5O2.H2O/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17;/h1,5,7,17H,2-4H2,(H3,12,14,15,18);1H2
InChIKeyKYOKROJFVOCUPB-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.87
Rot. Bonds2

About 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate

2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate (PubChem CID 135548411) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate.

Molecular Properties

Compound Name2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate
PubChem CID135548411
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate
SMILESNc1nc2c(ncn2C2CC=C(CO)C2)c(=O)[nH]1.O
InChIInChI=1S/C11H13N5O2.H2O/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17;/h1,5,7,17H,2-4H2,(H3,12,14,15,18);1H2
InChIKeyKYOKROJFVOCUPB-UHFFFAOYSA-N
XLogP-0.87
TPSA141.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 137138622
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211
2-amino-9-[3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;ethane
CID 143150519
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135442248

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate?
The IUPAC name of 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate (CID 135548411) is 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate.
What is the SMILES notation for 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate?
The canonical SMILES for 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate is Nc1nc2c(ncn2C2CC=C(CO)C2)c(=O)[nH]1.O.
What is the InChIKey of 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate?
The InChIKey is KYOKROJFVOCUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2.H2O/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17;/h1,5,7,17H,2-4H2,(H3,12,14,15,18);1H2.
What are the key properties of 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate?
2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate has a molecular weight of 265.27 g/mol, XLogP of -0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate is sourced from PubChem (CID 135548411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).