2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid

C23H22ClN5O8 — CID 146276891

IUPAC2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
SMILESCC#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C23H22ClN5O8/c1-2-8-22(35)13(10-36-23(19(31)32,20(33)34)9-12-6-4-3-5-7-12)37-18(15(22)30)29-11-26-14-16(25)27-21(24)28-17(14)29/h3-7,11,13,15,18,30,35H,9-10H2,1H3,(H,31,32)(H,33,34)(H2,25,27,28)/t13-,15+,18-,22-/m1/s1
InChIKeyLMTQJHIRBXSJII-UUTQCIBDSA-N
MW531.91 g/mol
LogP0.24
Rot. Bonds8

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid (PubChem CID 146276891) has the molecular formula C23H22ClN5O8 and a molecular weight of 531.91 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
PubChem CID146276891
Molecular FormulaC23H22ClN5O8
Molecular Weight531.91 g/mol
Exact Mass531.12
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
SMILESCC#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C23H22ClN5O8/c1-2-8-22(35)13(10-36-23(19(31)32,20(33)34)9-12-6-4-3-5-7-12)37-18(15(22)30)29-11-26-14-16(25)27-21(24)28-17(14)29/h3-7,11,13,15,18,30,35H,9-10H2,1H3,(H,31,32)(H,33,34)(H2,25,27,28)/t13-,15+,18-,22-/m1/s1
InChIKeyLMTQJHIRBXSJII-UUTQCIBDSA-N
XLogP0.24
TPSA203.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.91
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid (CID 146276891) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic 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-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid is CC#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(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-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
The InChIKey is LMTQJHIRBXSJII-UUTQCIBDSA-N. The full InChI is InChI=1S/C23H22ClN5O8/c1-2-8-22(35)13(10-36-23(19(31)32,20(33)34)9-12-6-4-3-5-7-12)37-18(15(22)30)29-11-26-14-16(25)27-21(24)28-17(14)29/h3-7,11,13,15,18,30,35H,9-10H2,1H3,(H,31,32)(H,33,34)(H2,25,27,28)/t13-,15+,18-,22-/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-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid?
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid has a molecular weight of 531.91 g/mol, XLogP of 0.24, 8 rotatable bonds, 5 hydrogen bond donors, and 11 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-ynyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid is sourced from PubChem (CID 146276891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).