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

C16H16N4O4 — CID 44626761

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccccn4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H16N4O4/c21-7-11-13(22)14(23)16(24-11)20-6-4-9-12(18-8-19-15(9)20)10-3-1-2-5-17-10/h1-6,8,11,13-14,16,21-23H,7H2/t11-,13-,14-,16-/m1/s1
InChIKeyBPRVFTIMWJFPAY-XKVFNRALSA-N
MW328.33 g/mol
LogP0.10
Rot. Bonds3

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 44626761) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID44626761
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccccn4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H16N4O4/c21-7-11-13(22)14(23)16(24-11)20-6-4-9-12(18-8-19-15(9)20)10-3-1-2-5-17-10/h1-6,8,11,13-14,16,21-23H,7H2/t11-,13-,14-,16-/m1/s1
InChIKeyBPRVFTIMWJFPAY-XKVFNRALSA-N
XLogP0.10
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 44626761) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ccc3c(-c4ccccn4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is BPRVFTIMWJFPAY-XKVFNRALSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-7-11-13(22)14(23)16(24-11)20-6-4-9-12(18-8-19-15(9)20)10-3-1-2-5-17-10/h1-6,8,11,13-14,16,21-23H,7H2/t11-,13-,14-,16-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 328.33 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 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-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 44626761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).