2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid

C24H26ClN5O9 — CID 146282888

IUPAC2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid
SMILESC=C(C)[C@@]1(O)[C@@H](COC(Cc2cccc(OC)c2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C24H26ClN5O9/c1-11(2)24(36)14(39-19(16(24)31)30-10-27-15-17(26)28-22(25)29-18(15)30)9-38-23(20(32)33,21(34)35)8-12-5-4-6-13(7-12)37-3/h4-7,10,14,16,19,31,36H,1,8-9H2,2-3H3,(H,32,33)(H,34,35)(H2,26,28,29)/t14-,16+,19-,24-/m1/s1
InChIKeyUFILNIBEXLVEQF-UWAQFEQLSA-N
MW563.95 g/mol
LogP0.80
Rot. Bonds10

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid (PubChem CID 146282888) has the molecular formula C24H26ClN5O9 and a molecular weight of 563.95 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid
PubChem CID146282888
Molecular FormulaC24H26ClN5O9
Molecular Weight563.95 g/mol
Exact Mass563.14
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid
SMILESC=C(C)[C@@]1(O)[C@@H](COC(Cc2cccc(OC)c2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C24H26ClN5O9/c1-11(2)24(36)14(39-19(16(24)31)30-10-27-15-17(26)28-22(25)29-18(15)30)9-38-23(20(32)33,21(34)35)8-12-5-4-6-13(7-12)37-3/h4-7,10,14,16,19,31,36H,1,8-9H2,2-3H3,(H,32,33)(H,34,35)(H2,26,28,29)/t14-,16+,19-,24-/m1/s1
InChIKeyUFILNIBEXLVEQF-UWAQFEQLSA-N
XLogP0.80
TPSA212.37 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid (CID 146282888) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid is C=C(C)[C@@]1(O)[C@@H](COC(Cc2cccc(OC)c2)(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)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid?
The InChIKey is UFILNIBEXLVEQF-UWAQFEQLSA-N. The full InChI is InChI=1S/C24H26ClN5O9/c1-11(2)24(36)14(39-19(16(24)31)30-10-27-15-17(26)28-22(25)29-18(15)30)9-38-23(20(32)33,21(34)35)8-12-5-4-6-13(7-12)37-3/h4-7,10,14,16,19,31,36H,1,8-9H2,2-3H3,(H,32,33)(H,34,35)(H2,26,28,29)/t14-,16+,19-,24-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid?
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid has a molecular weight of 563.95 g/mol, XLogP of 0.80, 10 rotatable bonds, 5 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)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 146282888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).