(2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol

C13H16FN3O5 — CID 102407906

IUPAC(2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc(OC)c2c(F)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1
InChIInChI=1S/C13H16FN3O5/c1-20-12-10-6(14)4-17(11(10)15-13(16-12)21-2)9-3-7(19)8(5-18)22-9/h4,7-9,18-19H,3,5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyKHJSNWVVULPZFD-DJLDLDEBSA-N
MW313.29 g/mol
LogP0.23
Rot. Bonds4

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

(2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 102407906) has the molecular formula C13H16FN3O5 and a molecular weight of 313.29 g/mol. Its IUPAC name is (2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID102407906
Molecular FormulaC13H16FN3O5
Molecular Weight313.29 g/mol
Exact Mass313.11
IUPAC Name(2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc(OC)c2c(F)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1
InChIInChI=1S/C13H16FN3O5/c1-20-12-10-6(14)4-17(11(10)15-13(16-12)21-2)9-3-7(19)8(5-18)22-9/h4,7-9,18-19H,3,5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyKHJSNWVVULPZFD-DJLDLDEBSA-N
XLogP0.23
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,5R)-5-(4-amino-2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 102407908
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
5-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methoxyamino)pyrimidin-2-one
CID 174063487
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2S,3R,5R)-5-(2-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921806
5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 20614249
2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone
CID 161000189
2-(hydroxymethyl)-5-(4-methoxy-3-methylpyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 144726695
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 54435537
(2R,3S,5R)-5-(6-amino-4-methoxypyrazolo[3,4-d]pyrimidin-2-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14410745
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 14410743

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 102407906) is (2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is COc1nc(OC)c2c(F)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1.
What is the InChIKey of (2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KHJSNWVVULPZFD-DJLDLDEBSA-N. The full InChI is InChI=1S/C13H16FN3O5/c1-20-12-10-6(14)4-17(11(10)15-13(16-12)21-2)9-3-7(19)8(5-18)22-9/h4,7-9,18-19H,3,5H2,1-2H3/t7-,8+,9+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 313.29 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 102407906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).