2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid

C21H22ClN5O6 — CID 135182674

IUPAC2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
SMILESC[C@H]1C[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C21H22ClN5O6/c1-11-7-14(27-10-24-15-16(23)25-20(22)26-17(15)27)33-13(11)9-32-21(18(28)29,19(30)31)8-12-5-3-2-4-6-12/h2-6,10-11,13-14H,7-9H2,1H3,(H,28,29)(H,30,31)(H2,23,25,26)/t11-,13+,14+/m0/s1
InChIKeyQWALYBWQCXNPPH-IACUBPJLSA-N
MW475.89 g/mol
LogP2.15
Rot. Bonds8

About 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid

2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid (PubChem CID 135182674) has the molecular formula C21H22ClN5O6 and a molecular weight of 475.89 g/mol. Its IUPAC name is 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid.

Molecular Properties

Compound Name2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
PubChem CID135182674
Molecular FormulaC21H22ClN5O6
Molecular Weight475.89 g/mol
Exact Mass475.13
IUPAC Name2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
SMILESC[C@H]1C[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C21H22ClN5O6/c1-11-7-14(27-10-24-15-16(23)25-20(22)26-17(15)27)33-13(11)9-32-21(18(28)29,19(30)31)8-12-5-3-2-4-6-12/h2-6,10-11,13-14H,7-9H2,1H3,(H,28,29)(H,30,31)(H2,23,25,26)/t11-,13+,14+/m0/s1
InChIKeyQWALYBWQCXNPPH-IACUBPJLSA-N
XLogP2.15
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379456
2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid
CID 146282733
2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379498
2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid
CID 153379529
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]propanedioic acid
CID 134338140
2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379442
2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379187
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-hydroxyphenyl)methyl]propanedioic acid
CID 134327019
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid
CID 134336159
2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
CID 142302785
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid
CID 142302900
2-[[(1S,3R,4R,5S)-6-(6-amino-2-chloropurin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy]-2-[[4-(methanesulfonamido)phenyl]methyl]propanedioic acid
CID 135182732

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
The IUPAC name of 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid (CID 135182674) is 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid.
What is the SMILES notation for 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
The canonical SMILES for 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid is C[C@H]1C[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
The InChIKey is QWALYBWQCXNPPH-IACUBPJLSA-N. The full InChI is InChI=1S/C21H22ClN5O6/c1-11-7-14(27-10-24-15-16(23)25-20(22)26-17(15)27)33-13(11)9-32-21(18(28)29,19(30)31)8-12-5-3-2-4-6-12/h2-6,10-11,13-14H,7-9H2,1H3,(H,28,29)(H,30,31)(H2,23,25,26)/t11-,13+,14+/m0/s1.
What are the key properties of 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid has a molecular weight of 475.89 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid is sourced from PubChem (CID 135182674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).