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

C12H16N4O4 — CID 3010376

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O4/c1-13-10-6-2-3-16(11(6)15-5-14-10)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12,17-19H,4H2,1H3,(H,13,14,15)/t7-,8-,9-,12-/m1/s1
InChIKeyVEMBQZKPZAZEFQ-MFYTUXHUSA-N
MW280.28 g/mol
LogP-0.92
Rot. Bonds3

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 3010376) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID3010376
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O4/c1-13-10-6-2-3-16(11(6)15-5-14-10)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12,17-19H,4H2,1H3,(H,13,14,15)/t7-,8-,9-,12-/m1/s1
InChIKeyVEMBQZKPZAZEFQ-MFYTUXHUSA-N
XLogP-0.92
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)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-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 3010376) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)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-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is CNc1ncnc2c1ccn2[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-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is VEMBQZKPZAZEFQ-MFYTUXHUSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-13-10-6-2-3-16(11(6)15-5-14-10)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12,17-19H,4H2,1H3,(H,13,14,15)/t7-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 280.28 g/mol, XLogP of -0.92, 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-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 3010376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).