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

C12H15N3O5 — CID 44626658

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESOCc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15N3O5/c16-3-7-6-1-2-15(11(6)14-5-13-7)12-10(19)9(18)8(4-17)20-12/h1-2,5,8-10,12,16-19H,3-4H2/t8-,9-,10-,12-/m1/s1
InChIKeyHTKQQSHMMLMSTK-DNRKLUKYSA-N
MW281.27 g/mol
LogP-1.46
Rot. Bonds3

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 44626658) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID44626658
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESOCc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15N3O5/c16-3-7-6-1-2-15(11(6)14-5-13-7)12-10(19)9(18)8(4-17)20-12/h1-2,5,8-10,12,16-19H,3-4H2/t8-,9-,10-,12-/m1/s1
InChIKeyHTKQQSHMMLMSTK-DNRKLUKYSA-N
XLogP-1.46
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 44626658) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)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-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is OCc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is HTKQQSHMMLMSTK-DNRKLUKYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-3-7-6-1-2-15(11(6)14-5-13-7)12-10(19)9(18)8(4-17)20-12/h1-2,5,8-10,12,16-19H,3-4H2/t8-,9-,10-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 281.27 g/mol, XLogP of -1.46, 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-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 44626658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).