(2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol

C11H12ClFN4O3 — CID 102407908

IUPAC(2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(Cl)nc2c1c(F)cn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H12ClFN4O3/c12-11-15-9(14)8-4(13)2-17(10(8)16-11)7-1-5(19)6(3-18)20-7/h2,5-7,18-19H,1,3H2,(H2,14,15,16)/t5-,6+,7+/m0/s1
InChIKeyGEGBQUHIESOYBW-RRKCRQDMSA-N
MW302.69 g/mol
LogP0.45
Rot. Bonds2

About (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 102407908) has the molecular formula C11H12ClFN4O3 and a molecular weight of 302.69 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID102407908
Molecular FormulaC11H12ClFN4O3
Molecular Weight302.69 g/mol
Exact Mass302.06
IUPAC Name(2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(Cl)nc2c1c(F)cn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H12ClFN4O3/c12-11-15-9(14)8-4(13)2-17(10(8)16-11)7-1-5(19)6(3-18)20-7/h2,5-7,18-19H,1,3H2,(H2,14,15,16)/t5-,6+,7+/m0/s1
InChIKeyGEGBQUHIESOYBW-RRKCRQDMSA-N
XLogP0.45
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 102407906
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 54435537
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137251469
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828
(2R,3S)-5-(2,6-dichloropurin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 88905234

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 102407908) is (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is Nc1nc(Cl)nc2c1c(F)cn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is GEGBQUHIESOYBW-RRKCRQDMSA-N. The full InChI is InChI=1S/C11H12ClFN4O3/c12-11-15-9(14)8-4(13)2-17(10(8)16-11)7-1-5(19)6(3-18)20-7/h2,5-7,18-19H,1,3H2,(H2,14,15,16)/t5-,6+,7+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 302.69 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 102407908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).