2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone

C19H18FN3O4 — CID 161000189

IUPAC2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone
SMILESO=C(Cc1ncnc2c1c(F)cn2[C@H]1C[C@H](O)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C19H18FN3O4/c20-12-8-23(17-7-15(26)16(9-24)27-17)19-18(12)13(21-10-22-19)6-14(25)11-4-2-1-3-5-11/h1-5,8,10,15-17,24,26H,6-7,9H2/t15-,16+,17+/m0/s1
InChIKeyAVGVBKXPMXOYHV-GVDBMIGSSA-N
MW371.37 g/mol
LogP1.64
Rot. Bonds5

About 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone

2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone (PubChem CID 161000189) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone
PubChem CID161000189
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone
SMILESO=C(Cc1ncnc2c1c(F)cn2[C@H]1C[C@H](O)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C19H18FN3O4/c20-12-8-23(17-7-15(26)16(9-24)27-17)19-18(12)13(21-10-22-19)6-14(25)11-4-2-1-3-5-11/h1-5,8,10,15-17,24,26H,6-7,9H2/t15-,16+,17+/m0/s1
InChIKeyAVGVBKXPMXOYHV-GVDBMIGSSA-N
XLogP1.64
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone with MolForge

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Related Compounds

5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 54435537
4-amino-8-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 142827493
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol
CID 101260381
(2R,3S,5R)-5-[4-amino-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 25034080
(2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol
CID 177433422
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-phenacylpyrimidine-2,4-dione
CID 11187066

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone?
The IUPAC name of 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) is 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone is O=C(Cc1ncnc2c1c(F)cn2[C@H]1C[C@H](O)[C@@H](CO)O1)c1ccccc1.
What is the InChIKey of 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone?
The InChIKey is AVGVBKXPMXOYHV-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H18FN3O4/c20-12-8-23(17-7-15(26)16(9-24)27-17)19-18(12)13(21-10-22-19)6-14(25)11-4-2-1-3-5-11/h1-5,8,10,15-17,24,26H,6-7,9H2/t15-,16+,17+/m0/s1.
What are the key properties of 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone?
2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone has a molecular weight of 371.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone is sourced from PubChem (CID 161000189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).