2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one

C10H13N5O3 — CID 69471495

IUPAC2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1C(C(O)O)C1CC1
InChIInChI=1S/C10H13N5O3/c11-10-14-7-5(12-3-13-7)8(16)15(10)6(9(17)18)4-1-2-4/h3-4,6,9,17-18H,1-2H2,(H2,11,14)(H,12,13)
InChIKeyHRTJRUCEIIOPPD-UHFFFAOYSA-N
MW251.25 g/mol
LogP-1.04
Rot. Bonds3

About 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one

2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one (PubChem CID 69471495) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one.

Molecular Properties

Compound Name2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one
PubChem CID69471495
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1C(C(O)O)C1CC1
InChIInChI=1S/C10H13N5O3/c11-10-14-7-5(12-3-13-7)8(16)15(10)6(9(17)18)4-1-2-4/h3-4,6,9,17-18H,1-2H2,(H2,11,14)(H,12,13)
InChIKeyHRTJRUCEIIOPPD-UHFFFAOYSA-N
XLogP-1.04
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
2-amino-1-cyclopentyl-7H-purin-6-one
CID 71283680
1,2-diamino-7H-purin-6-one
CID 15628862
2-amino-1-[fluoro(phenyl)methyl]-7H-purin-6-one
CID 67067452
[(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid
CID 67334151
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
2-amino-1-[(E)-[2-(hydroxymethyl)cyclopropylidene]methyl]-7H-purin-6-one
CID 67632343
2-amino-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-7H-purin-6-one
CID 70210832
2-amino-1-chloro-7H-purin-6-one;ethyl acetate
CID 87238739
2-amino-1-[4-hydroxy-2-(hydroxymethyl)butyl]-7H-purin-6-one
CID 66740137
2-amino-1-(2-piperidin-1-ylethyl)-7H-purin-6-one
CID 118455615
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one?
The IUPAC name of 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one (CID 69471495) is 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one.
What is the SMILES notation for 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one?
The canonical SMILES for 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one is Nc1nc2nc[nH]c2c(=O)n1C(C(O)O)C1CC1.
What is the InChIKey of 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one?
The InChIKey is HRTJRUCEIIOPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c11-10-14-7-5(12-3-13-7)8(16)15(10)6(9(17)18)4-1-2-4/h3-4,6,9,17-18H,1-2H2,(H2,11,14)(H,12,13).
What are the key properties of 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one?
2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one has a molecular weight of 251.25 g/mol, XLogP of -1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one is sourced from PubChem (CID 69471495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).