2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one

C10H11F2N5O2 — CID 135856504

IUPAC2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC2C(CO)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H11F2N5O2/c11-10(12)4(5(10)2-18)1-17-3-14-6-7(17)15-9(13)16-8(6)19/h3-5,18H,1-2H2,(H3,13,15,16,19)
InChIKeyJBEAMGFLUWKJMV-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.42
Rot. Bonds3

About 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one

2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one (PubChem CID 135856504) has the molecular formula C10H11F2N5O2 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
PubChem CID135856504
Molecular FormulaC10H11F2N5O2
Molecular Weight271.23 g/mol
Exact Mass271.09
IUPAC Name2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC2C(CO)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H11F2N5O2/c11-10(12)4(5(10)2-18)1-17-3-14-6-7(17)15-9(13)16-8(6)19/h3-5,18H,1-2H2,(H3,13,15,16,19)
InChIKeyJBEAMGFLUWKJMV-UHFFFAOYSA-N
XLogP-0.42
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one
CID 135993345
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[[(1R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 163682461
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 135511266

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one (CID 135856504) is 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one is Nc1nc2c(ncn2CC2C(CO)C2(F)F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one?
The InChIKey is JBEAMGFLUWKJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N5O2/c11-10(12)4(5(10)2-18)1-17-3-14-6-7(17)15-9(13)16-8(6)19/h3-5,18H,1-2H2,(H3,13,15,16,19).
What are the key properties of 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one?
2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one has a molecular weight of 271.23 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one is sourced from PubChem (CID 135856504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).