4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid

C18H18ClN5O6 — CID 169149842

IUPAC4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)cc1
InChIInChI=1S/C18H18ClN5O6/c19-18-22-14(20-5-8-1-3-9(4-2-8)17(28)29)11-15(23-18)24(7-21-11)16-13(27)12(26)10(6-25)30-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,28,29)(H,20,22,23)
InChIKeyWFJCWLSOADQJLN-UHFFFAOYSA-N
MW435.82 g/mol
LogP0.40
Rot. Bonds6

About 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid

4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid (PubChem CID 169149842) has the molecular formula C18H18ClN5O6 and a molecular weight of 435.82 g/mol. Its IUPAC name is 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
PubChem CID169149842
Molecular FormulaC18H18ClN5O6
Molecular Weight435.82 g/mol
Exact Mass435.09
IUPAC Name4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)cc1
InChIInChI=1S/C18H18ClN5O6/c19-18-22-14(20-5-8-1-3-9(4-2-8)17(28)29)11-15(23-18)24(7-21-11)16-13(27)12(26)10(6-25)30-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,28,29)(H,20,22,23)
InChIKeyWFJCWLSOADQJLN-UHFFFAOYSA-N
XLogP0.40
TPSA162.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90986939
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid (CID 169149842) is 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)cc1.
What is the InChIKey of 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid?
The InChIKey is WFJCWLSOADQJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O6/c19-18-22-14(20-5-8-1-3-9(4-2-8)17(28)29)11-15(23-18)24(7-21-11)16-13(27)12(26)10(6-25)30-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,28,29)(H,20,22,23).
What are the key properties of 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid?
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid has a molecular weight of 435.82 g/mol, XLogP of 0.40, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 169149842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).