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

C14H15N5O4 — CID 44626760

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4cn[nH]c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H15N5O4/c20-5-9-11(21)12(22)14(23-9)19-2-1-8-10(7-3-17-18-4-7)15-6-16-13(8)19/h1-4,6,9,11-12,14,20-22H,5H2,(H,17,18)/t9-,11-,12-,14-/m1/s1
InChIKeyAIDQPBGZCLAEDG-XIDUGBJDSA-N
MW317.31 g/mol
LogP-0.57
Rot. Bonds3

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 44626760) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID44626760
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4cn[nH]c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H15N5O4/c20-5-9-11(21)12(22)14(23-9)19-2-1-8-10(7-3-17-18-4-7)15-6-16-13(8)19/h1-4,6,9,11-12,14,20-22H,5H2,(H,17,18)/t9-,11-,12-,14-/m1/s1
InChIKeyAIDQPBGZCLAEDG-XIDUGBJDSA-N
XLogP-0.57
TPSA129.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 44626760) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ccc3c(-c4cn[nH]c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is AIDQPBGZCLAEDG-XIDUGBJDSA-N. The full InChI is InChI=1S/C14H15N5O4/c20-5-9-11(21)12(22)14(23-9)19-2-1-8-10(7-3-17-18-4-7)15-6-16-13(8)19/h1-4,6,9,11-12,14,20-22H,5H2,(H,17,18)/t9-,11-,12-,14-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 317.31 g/mol, XLogP of -0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 44626760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).