2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one

C10H11F2N5O3 — CID 22211123

IUPAC2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1[C@H]1CC(F)(F)[C@H](CO)O1
InChIInChI=1S/C10H11F2N5O3/c11-10(12)1-5(20-4(10)2-18)17-8(19)6-7(15-3-14-6)16-9(17)13/h3-5,18H,1-2H2,(H2,13,16)(H,14,15)/t4-,5+/m0/s1
InChIKeyDOIFBIZBYHGMOW-CRCLSJGQSA-N
MW287.23 g/mol
LogP-0.38
Rot. Bonds2

About 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one

2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one (PubChem CID 22211123) has the molecular formula C10H11F2N5O3 and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one.

Molecular Properties

Compound Name2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one
PubChem CID22211123
Molecular FormulaC10H11F2N5O3
Molecular Weight287.23 g/mol
Exact Mass287.08
IUPAC Name2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1[C@H]1CC(F)(F)[C@H](CO)O1
InChIInChI=1S/C10H11F2N5O3/c11-10(12)1-5(20-4(10)2-18)17-8(19)6-7(15-3-14-6)16-9(17)13/h3-5,18H,1-2H2,(H2,13,16)(H,14,15)/t4-,5+/m0/s1
InChIKeyDOIFBIZBYHGMOW-CRCLSJGQSA-N
XLogP-0.38
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one with MolForge

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Related Compounds

2-amino-1-cyclopentyl-7H-purin-6-one
CID 71283680
2-amino-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-7H-purin-6-one
CID 70210832
2-amino-1-[(E)-[2-(hydroxymethyl)cyclopropylidene]methyl]-7H-purin-6-one
CID 67632343
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
1,2-diamino-7H-purin-6-one
CID 15628862
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
(2R,3R,4R)-5-(6-amino-7H-purin-2-yl)-3-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
CID 54511649
2-amino-1-(2-piperidin-1-ylethyl)-7H-purin-6-one
CID 118455615
2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one
CID 69471495
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 509512
1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one
CID 19757652
2-amino-1-[4-hydroxy-2-(hydroxymethyl)butyl]-7H-purin-6-one
CID 66740137

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one?
The IUPAC name of 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one (CID 22211123) is 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one.
What is the SMILES notation for 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one?
The canonical SMILES for 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one is Nc1nc2nc[nH]c2c(=O)n1[C@H]1CC(F)(F)[C@H](CO)O1.
What is the InChIKey of 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one?
The InChIKey is DOIFBIZBYHGMOW-CRCLSJGQSA-N. The full InChI is InChI=1S/C10H11F2N5O3/c11-10(12)1-5(20-4(10)2-18)17-8(19)6-7(15-3-14-6)16-9(17)13/h3-5,18H,1-2H2,(H2,13,16)(H,14,15)/t4-,5+/m0/s1.
What are the key properties of 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one?
2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one has a molecular weight of 287.23 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2R,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-6-one is sourced from PubChem (CID 22211123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).