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

C11H13N3O4 — CID 142650218

IUPAC(2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H](n2ccc3cncnc32)[C@H](O)[C@H]1O
InChIInChI=1S/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-2-1-6-3-12-5-13-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8-,9+,11+/m0/s1
InChIKeyAAVNIPCGOZFQJG-WYOJIJJFSA-N
MW251.24 g/mol
LogP-0.96
Rot. Bonds2

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

(2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol (PubChem CID 142650218) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
PubChem CID142650218
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name(2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H](n2ccc3cncnc32)[C@H](O)[C@H]1O
InChIInChI=1S/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-2-1-6-3-12-5-13-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8-,9+,11+/m0/s1
InChIKeyAAVNIPCGOZFQJG-WYOJIJJFSA-N
XLogP-0.96
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
CID 70508300
(2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol
CID 90689612
(2R,4S,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol
CID 162472621
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3R,4S,5R)-2-(8-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102318068
(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol
CID 67142927
(2R,3S,5R)-2-(4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 122412970
(2S,3S,4S,5S)-2-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92534365
(2R,3R,4S,5R)-2-(4-cyclopentylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 156832552

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol (CID 142650218) is (2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol is OC[C@@H]1O[C@@H](n2ccc3cncnc32)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The InChIKey is AAVNIPCGOZFQJG-WYOJIJJFSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-2-1-6-3-12-5-13-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8-,9+,11+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol has a molecular weight of 251.24 g/mol, XLogP of -0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol is sourced from PubChem (CID 142650218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).