2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

C25H23FN6O5 — CID 66788166

IUPAC2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESC[C@]1(C(O)C(=O)c2ccccc2)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C25H23FN6O5/c1-24(19(35)16(33)13-8-4-2-5-9-13)25(36,18(34)14-10-6-3-7-11-14)17(26)22(37-24)32-12-29-15-20(27)30-23(28)31-21(15)32/h2-12,17,19,22,35-36H,1H3,(H4,27,28,30,31)/t17-,19?,22+,24+,25+/m0/s1
InChIKeyYPNSQJMBBXTZJF-AGVVINIDSA-N
MW506.49 g/mol
LogP1.47
Rot. Bonds6

About 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 66788166) has the molecular formula C25H23FN6O5 and a molecular weight of 506.49 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID66788166
Molecular FormulaC25H23FN6O5
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESC[C@]1(C(O)C(=O)c2ccccc2)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C25H23FN6O5/c1-24(19(35)16(33)13-8-4-2-5-9-13)25(36,18(34)14-10-6-3-7-11-14)17(26)22(37-24)32-12-29-15-20(27)30-23(28)31-21(15)32/h2-12,17,19,22,35-36H,1H3,(H4,27,28,30,31)/t17-,19?,22+,24+,25+/m0/s1
InChIKeyYPNSQJMBBXTZJF-AGVVINIDSA-N
XLogP1.47
TPSA179.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-methyloxolane-2,3-diol
CID 90352589
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70210216
[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2,3-dibenzoyl-3,4-dihydroxyoxolan-2-yl]-1,3-dioxo-1,3-diphenylpropan-2-yl] benzoate
CID 18639238
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71761492
2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 87813159
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249551
1-[3-(2,6-diaminopurin-9-yl)-2-(1-hydroxyethyl)cyclobutyl]ethanol
CID 21145493
propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 137482483
trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 118953083
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 66788166) is 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is C[C@]1(C(O)C(=O)c2ccccc2)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is YPNSQJMBBXTZJF-AGVVINIDSA-N. The full InChI is InChI=1S/C25H23FN6O5/c1-24(19(35)16(33)13-8-4-2-5-9-13)25(36,18(34)14-10-6-3-7-11-14)17(26)22(37-24)32-12-29-15-20(27)30-23(28)31-21(15)32/h2-12,17,19,22,35-36H,1H3,(H4,27,28,30,31)/t17-,19?,22+,24+,25+/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 506.49 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 66788166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).