(2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H16FN3O4 — CID 44626661

IUPAC(2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16FN3O4/c18-10-3-1-9(2-4-10)13-11-5-6-21(16(11)20-8-19-13)17-15(24)14(23)12(7-22)25-17/h1-6,8,12,14-15,17,22-24H,7H2/t12-,14-,15-,17-/m1/s1
InChIKeyRSOIPRIAXQURHZ-DNNBLBMLSA-N
MW345.33 g/mol
LogP0.85
Rot. Bonds3

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

(2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44626661) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44626661
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name(2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16FN3O4/c18-10-3-1-9(2-4-10)13-11-5-6-21(16(11)20-8-19-13)17-15(24)14(23)12(7-22)25-17/h1-6,8,12,14-15,17,22-24H,7H2/t12-,14-,15-,17-/m1/s1
InChIKeyRSOIPRIAXQURHZ-DNNBLBMLSA-N
XLogP0.85
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44626661) is (2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ccc3c(-c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RSOIPRIAXQURHZ-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H16FN3O4/c18-10-3-1-9(2-4-10)13-11-5-6-21(16(11)20-8-19-13)17-15(24)14(23)12(7-22)25-17/h1-6,8,12,14-15,17,22-24H,7H2/t12-,14-,15-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 345.33 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44626661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).