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

C12H14ClN3O5 — CID 102381564

IUPAC(2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H14ClN3O5/c1-20-11-7-5(13)2-16(10(7)14-4-15-11)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,1H3/t6-,8-,9-,12-/m1/s1
InChIKeyFJZUKNINYAACNU-WOUKDFQISA-N
MW315.71 g/mol
LogP-0.30
Rot. Bonds3

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

(2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 102381564) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID102381564
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name(2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H14ClN3O5/c1-20-11-7-5(13)2-16(10(7)14-4-15-11)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,1H3/t6-,8-,9-,12-/m1/s1
InChIKeyFJZUKNINYAACNU-WOUKDFQISA-N
XLogP-0.30
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-Chlorotubercidin
CID 97453
5-Chloro-7-(2-C-methyl-b-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 3011898
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(5-iodo-4-methoxy-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diol
CID 76318240
(2R,3R,4S,5R)-2-(5-ethynyl-4-methoxy-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 76332779
(2R,3R,4S,5R)-2-(5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102381565
(2R,3R,4S,5R)-2-(5-chloro-4-propan-2-yloxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769404
(2R,3R,4S,5R)-2-(5-chloro-4-propoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769410
(2R,3R,4S,5R)-2-(5-chloro-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769412
(2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769414
2-(4-Chloro-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methoxymethyl-tetrahydro-furan-3,4-diol
CID 10550320
(2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11675198
(2R,3S,4R,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 145990374

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 102381564) is (2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is COc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FJZUKNINYAACNU-WOUKDFQISA-N. The full InChI is InChI=1S/C12H14ClN3O5/c1-20-11-7-5(13)2-16(10(7)14-4-15-11)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,1H3/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 315.71 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 102381564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).