3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid

C17H16ClN5O4S — CID 25002986

IUPAC3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nc(Cl)nc3c2ncn3[C@@H]2SC[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C17H16ClN5O4S/c18-17-21-13(19-5-8-2-1-3-9(4-8)16(26)27)11-14(22-17)23(7-20-11)15-12(25)10(24)6-28-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,26,27)(H,19,21,22)/t10-,12-,15-/m1/s1
InChIKeyUWTHIBRSUGIMNO-IXPVHAAZSA-N
MW421.87 g/mol
LogP1.76
Rot. Bonds5

About 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid

3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid (PubChem CID 25002986) has the molecular formula C17H16ClN5O4S and a molecular weight of 421.87 g/mol. Its IUPAC name is 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
PubChem CID25002986
Molecular FormulaC17H16ClN5O4S
Molecular Weight421.87 g/mol
Exact Mass421.06
IUPAC Name3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nc(Cl)nc3c2ncn3[C@@H]2SC[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C17H16ClN5O4S/c18-17-21-13(19-5-8-2-1-3-9(4-8)16(26)27)11-14(22-17)23(7-20-11)15-12(25)10(24)6-28-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,26,27)(H,19,21,22)/t10-,12-,15-/m1/s1
InChIKeyUWTHIBRSUGIMNO-IXPVHAAZSA-N
XLogP1.76
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid (CID 25002986) is 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2nc(Cl)nc3c2ncn3[C@@H]2SC[C@@H](O)[C@H]2O)c1.
What is the InChIKey of 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid?
The InChIKey is UWTHIBRSUGIMNO-IXPVHAAZSA-N. The full InChI is InChI=1S/C17H16ClN5O4S/c18-17-21-13(19-5-8-2-1-3-9(4-8)16(26)27)11-14(22-17)23(7-20-11)15-12(25)10(24)6-28-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,26,27)(H,19,21,22)/t10-,12-,15-/m1/s1.
What are the key properties of 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid?
3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid has a molecular weight of 421.87 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 25002986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).