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

C12H15FN4O4 — CID 10086028

IUPAC(2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C12H15FN4O4/c1-20-10-5-2-3-17(9(5)15-12(14)16-10)11-7(13)8(19)6(4-18)21-11/h2-3,6-8,11,18-19H,4H2,1H3,(H2,14,15,16)/t6-,7+,8-,11-/m1/s1
InChIKeyJDLZXMKKHZODEJ-FBSDJGSXSA-N
MW298.27 g/mol
LogP-0.39
Rot. Bonds3

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

(2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 10086028) has the molecular formula C12H15FN4O4 and a molecular weight of 298.27 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID10086028
Molecular FormulaC12H15FN4O4
Molecular Weight298.27 g/mol
Exact Mass298.11
IUPAC Name(2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C12H15FN4O4/c1-20-10-5-2-3-17(9(5)15-12(14)16-10)11-7(13)8(19)6(4-18)21-11/h2-3,6-8,11,18-19H,4H2,1H3,(H2,14,15,16)/t6-,7+,8-,11-/m1/s1
InChIKeyJDLZXMKKHZODEJ-FBSDJGSXSA-N
XLogP-0.39
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 10086028) is (2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F.
What is the InChIKey of (2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is JDLZXMKKHZODEJ-FBSDJGSXSA-N. The full InChI is InChI=1S/C12H15FN4O4/c1-20-10-5-2-3-17(9(5)15-12(14)16-10)11-7(13)8(19)6(4-18)21-11/h2-3,6-8,11,18-19H,4H2,1H3,(H2,14,15,16)/t6-,7+,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 298.27 g/mol, XLogP of -0.39, 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)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 10086028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).