2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid

C22H21N7O8 — CID 135934936

IUPAC2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CNc3c(NCc4ccccc4C(=O)O)c(=O)c3=O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C22H21N7O8/c23-22-27-18-13(19(34)28-22)26-7-29(18)20-17(33)14(30)10(37-20)6-25-12-11(15(31)16(12)32)24-5-8-3-1-2-4-9(8)21(35)36/h1-4,7,10,14,17,20,24-25,30,33H,5-6H2,(H,35,36)(H3,23,27,28,34)/t10-,14-,17-,20-/m1/s1
InChIKeyLKLPYHJOQZVLIE-DRIBAISHSA-N
MW511.45 g/mol
LogP-1.66
Rot. Bonds8

About 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid

2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid (PubChem CID 135934936) has the molecular formula C22H21N7O8 and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid
PubChem CID135934936
Molecular FormulaC22H21N7O8
Molecular Weight511.45 g/mol
Exact Mass511.15
IUPAC Name2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CNc3c(NCc4ccccc4C(=O)O)c(=O)c3=O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C22H21N7O8/c23-22-27-18-13(19(34)28-22)26-7-29(18)20-17(33)14(30)10(37-20)6-25-12-11(15(31)16(12)32)24-5-8-3-1-2-4-9(8)21(35)36/h1-4,7,10,14,17,20,24-25,30,33H,5-6H2,(H,35,36)(H3,23,27,28,34)/t10-,14-,17-,20-/m1/s1
InChIKeyLKLPYHJOQZVLIE-DRIBAISHSA-N
XLogP-1.66
TPSA234.78 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 5-1.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid (CID 135934936) is 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid is Nc1nc2c(ncn2[C@@H]2O[C@H](CNc3c(NCc4ccccc4C(=O)O)c(=O)c3=O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid?
The InChIKey is LKLPYHJOQZVLIE-DRIBAISHSA-N. The full InChI is InChI=1S/C22H21N7O8/c23-22-27-18-13(19(34)28-22)26-7-29(18)20-17(33)14(30)10(37-20)6-25-12-11(15(31)16(12)32)24-5-8-3-1-2-4-9(8)21(35)36/h1-4,7,10,14,17,20,24-25,30,33H,5-6H2,(H,35,36)(H3,23,27,28,34)/t10-,14-,17-,20-/m1/s1.
What are the key properties of 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid?
2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid has a molecular weight of 511.45 g/mol, XLogP of -1.66, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 135934936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).