(2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C13H16FN3O3 — CID 167610929

IUPAC(2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCC1=CC([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c21
InChIInChI=1S/C13H16FN3O3/c1-5-2-6(10-8(5)13(15)17-4-16-10)12-9(14)11(19)7(3-18)20-12/h2,4,6-7,9,11-12,18-19H,3H2,1H3,(H2,15,16,17)/t6?,7-,9+,11-,12+/m1/s1
InChIKeyLAPNXQNYQVUANI-DENOTEBSSA-N
MW281.29 g/mol
LogP0.02
Rot. Bonds2

About (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 167610929) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID167610929
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCC1=CC([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c21
InChIInChI=1S/C13H16FN3O3/c1-5-2-6(10-8(5)13(15)17-4-16-10)12-9(14)11(19)7(3-18)20-12/h2,4,6-7,9,11-12,18-19H,3H2,1H3,(H2,15,16,17)/t6?,7-,9+,11-,12+/m1/s1
InChIKeyLAPNXQNYQVUANI-DENOTEBSSA-N
XLogP0.02
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 67491471
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R,3R,4S,5R)-2-(6-amino-7-fluoro-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174585334

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 167610929) is (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CC1=CC([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c21.
What is the InChIKey of (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is LAPNXQNYQVUANI-DENOTEBSSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-5-2-6(10-8(5)13(15)17-4-16-10)12-9(14)11(19)7(3-18)20-12/h2,4,6-7,9,11-12,18-19H,3H2,1H3,(H2,15,16,17)/t6?,7-,9+,11-,12+/m1/s1.
What are the key properties of (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 281.29 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 167610929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).