2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid

C29H24ClN5O10 — CID 146276605

IUPAC2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3C(=O)O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C29H24ClN5O10/c1-2-28(43)18(45-23(20(28)36)35-13-32-19-21(31)33-27(30)34-22(19)35)12-44-29(25(39)40,26(41)42)11-14-7-9-15(10-8-14)16-5-3-4-6-17(16)24(37)38/h1,3-10,13,18,20,23,36,43H,11-12H2,(H,37,38)(H,39,40)(H,41,42)(H2,31,33,34)/t18-,20+,23-,28-/m1/s1
InChIKeyPAMYAJPNOYQWCX-MSBWPPHFSA-N
MW637.99 g/mol
LogP1.22
Rot. Bonds10

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid (PubChem CID 146276605) has the molecular formula C29H24ClN5O10 and a molecular weight of 637.99 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid
PubChem CID146276605
Molecular FormulaC29H24ClN5O10
Molecular Weight637.99 g/mol
Exact Mass637.12
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3C(=O)O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C29H24ClN5O10/c1-2-28(43)18(45-23(20(28)36)35-13-32-19-21(31)33-27(30)34-22(19)35)12-44-29(25(39)40,26(41)42)11-14-7-9-15(10-8-14)16-5-3-4-6-17(16)24(37)38/h1,3-10,13,18,20,23,36,43H,11-12H2,(H,37,38)(H,39,40)(H,41,42)(H2,31,33,34)/t18-,20+,23-,28-/m1/s1
InChIKeyPAMYAJPNOYQWCX-MSBWPPHFSA-N
XLogP1.22
TPSA240.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.99
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid (CID 146276605) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3C(=O)O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid?
The InChIKey is PAMYAJPNOYQWCX-MSBWPPHFSA-N. The full InChI is InChI=1S/C29H24ClN5O10/c1-2-28(43)18(45-23(20(28)36)35-13-32-19-21(31)33-27(30)34-22(19)35)12-44-29(25(39)40,26(41)42)11-14-7-9-15(10-8-14)16-5-3-4-6-17(16)24(37)38/h1,3-10,13,18,20,23,36,43H,11-12H2,(H,37,38)(H,39,40)(H,41,42)(H2,31,33,34)/t18-,20+,23-,28-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid?
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid has a molecular weight of 637.99 g/mol, XLogP of 1.22, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-carboxyphenyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 146276605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).