(2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H16FN5O4 — CID 135270926

IUPAC(2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cc(F)c3c(C4=CNC=NC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H16FN5O4/c16-8-3-21(15-13(24)12(23)9(4-22)25-15)14-10(8)11(19-6-20-14)7-1-17-5-18-2-7/h1,3,5-6,9,12-13,15,22-24H,2,4H2,(H,17,18)/t9-,12-,13-,15-/m1/s1
InChIKeyRDFKOQIUJJOMNX-QGMIFYJMSA-N
MW349.32 g/mol
LogP-0.85
Rot. Bonds3

About (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 135270926) has the molecular formula C15H16FN5O4 and a molecular weight of 349.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID135270926
Molecular FormulaC15H16FN5O4
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name(2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cc(F)c3c(C4=CNC=NC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H16FN5O4/c16-8-3-21(15-13(24)12(23)9(4-22)25-15)14-10(8)11(19-6-20-14)7-1-17-5-18-2-7/h1,3,5-6,9,12-13,15,22-24H,2,4H2,(H,17,18)/t9-,12-,13-,15-/m1/s1
InChIKeyRDFKOQIUJJOMNX-QGMIFYJMSA-N
XLogP-0.85
TPSA125.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[5-fluoro-4-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44626762
(2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86576166
(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol
CID 122496795
(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 89335816
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
4-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106
(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,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70837587
2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292902
2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292930
(2R,3R,4S,5R)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155561498

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 135270926) is (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cc(F)c3c(C4=CNC=NC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RDFKOQIUJJOMNX-QGMIFYJMSA-N. The full InChI is InChI=1S/C15H16FN5O4/c16-8-3-21(15-13(24)12(23)9(4-22)25-15)14-10(8)11(19-6-20-14)7-1-17-5-18-2-7/h1,3,5-6,9,12-13,15,22-24H,2,4H2,(H,17,18)/t9-,12-,13-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 349.32 g/mol, XLogP of -0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(1,4-dihydropyrimidin-5-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 135270926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).