(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol

C14H18ClN3O6 — CID 89335816

IUPAC(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
SMILESCc1cn([C@@H]2OC(CO)[C@@H](O)[C@H](O)C(O)C2O)c2ncnc(Cl)c12
InChIInChI=1S/C14H18ClN3O6/c1-5-2-18(13-7(5)12(15)16-4-17-13)14-11(23)10(22)9(21)8(20)6(3-19)24-14/h2,4,6,8-11,14,19-23H,3H2,1H3/t6?,8-,9+,10?,11?,14-/m1/s1
InChIKeyZRVWLKNQFIDCDA-QBQYEHEQSA-N
MW359.77 g/mol
LogP-1.27
Rot. Bonds2

About (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol

(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol (PubChem CID 89335816) has the molecular formula C14H18ClN3O6 and a molecular weight of 359.77 g/mol. Its IUPAC name is (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
PubChem CID89335816
Molecular FormulaC14H18ClN3O6
Molecular Weight359.77 g/mol
Exact Mass359.09
IUPAC Name(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
SMILESCc1cn([C@@H]2OC(CO)[C@@H](O)[C@H](O)C(O)C2O)c2ncnc(Cl)c12
InChIInChI=1S/C14H18ClN3O6/c1-5-2-18(13-7(5)12(15)16-4-17-13)14-11(23)10(22)9(21)8(20)6(3-19)24-14/h2,4,6,8-11,14,19-23H,3H2,1H3/t6?,8-,9+,10?,11?,14-/m1/s1
InChIKeyZRVWLKNQFIDCDA-QBQYEHEQSA-N
XLogP-1.27
TPSA141.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
4-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106
(2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155513239
(2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162669958
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 57063340
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
(2R,3R,4S,5R)-2-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 145255654
(2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 11734107
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methyl-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 163322391
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol?
The IUPAC name of (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol (CID 89335816) is (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol.
What is the SMILES notation for (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol?
The canonical SMILES for (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol is Cc1cn([C@@H]2OC(CO)[C@@H](O)[C@H](O)C(O)C2O)c2ncnc(Cl)c12.
What is the InChIKey of (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol?
The InChIKey is ZRVWLKNQFIDCDA-QBQYEHEQSA-N. The full InChI is InChI=1S/C14H18ClN3O6/c1-5-2-18(13-7(5)12(15)16-4-17-13)14-11(23)10(22)9(21)8(20)6(3-19)24-14/h2,4,6,8-11,14,19-23H,3H2,1H3/t6?,8-,9+,10?,11?,14-/m1/s1.
What are the key properties of (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol?
(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol has a molecular weight of 359.77 g/mol, XLogP of -1.27, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol is sourced from PubChem (CID 89335816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).