tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate

C48H33K3N12O15 — CID 157497667

IUPACtripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)OC)ncnc12.COC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)[O-])ncnc12.O=C([O-])c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)[O-])ncnc12.[K+].[K+].[K+]
InChIInChI=1S/C17H14N4O5.C16H12N4O5.C15H10N4O5.3K/c1-25-16(23)10-6-4-3-5-9(10)15(22)21-11-7-18-13-12(11)19-8-20-14(13)17(24)26-2;1-25-16(24)9-5-3-2-4-8(9)14(21)20-10-6-17-12-11(10)18-7-19-13(12)15(22)23;20-13(7-3-1-2-4-8(7)14(21)22)19-9-5-16-11-10(9)17-6-18-12(11)15(23)24;;;/h3-8,18H,1-2H3,(H,21,22);2-7,17H,1H3,(H,20,21)(H,22,23);1-6,16H,(H,19,20)(H,21,22)(H,23,24);;;/q;;;3*+1/p-3
InChIKeyBYAHBWGTQQGBJS-UHFFFAOYSA-K
MW1135.15 g/mol
LogP-7.91
Rot. Bonds12

About tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate

tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (PubChem CID 157497667) has the molecular formula C48H33K3N12O15 and a molecular weight of 1135.15 g/mol. Its IUPAC name is tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
PubChem CID157497667
Molecular FormulaC48H33K3N12O15
Molecular Weight1135.15 g/mol
Exact Mass1134.11
IUPAC Nametripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)OC)ncnc12.COC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)[O-])ncnc12.O=C([O-])c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)[O-])ncnc12.[K+].[K+].[K+]
InChIInChI=1S/C17H14N4O5.C16H12N4O5.C15H10N4O5.3K/c1-25-16(23)10-6-4-3-5-9(10)15(22)21-11-7-18-13-12(11)19-8-20-14(13)17(24)26-2;1-25-16(24)9-5-3-2-4-8(9)14(21)20-10-6-17-12-11(10)18-7-19-13(12)15(22)23;20-13(7-3-1-2-4-8(7)14(21)22)19-9-5-16-11-10(9)17-6-18-12(11)15(23)24;;;/h3-8,18H,1-2H3,(H,21,22);2-7,17H,1H3,(H,20,21)(H,22,23);1-6,16H,(H,19,20)(H,21,22)(H,23,24);;;/q;;;3*+1/p-3
InChIKeyBYAHBWGTQQGBJS-UHFFFAOYSA-K
XLogP-7.91
TPSA411.30 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.15
LogP ≤ 5-7.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate with MolForge

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Related Compounds

US8785489, ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]-1H-imidazol-4-yl}-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 86766615
methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634552
methyl 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 15941369
methyl 7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
CID 59460940
dipotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
CID 59461074
7-[(2-carboxybenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid
CID 59461075
methyl 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
CID 59461368
potassium 7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
CID 59461545
potassium 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
CID 59461648
7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid
CID 59461649
methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
CID 59461894
potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
CID 59462186

Frequently Asked Questions

What is the IUPAC name of tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (CID 157497667) is tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is COC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)OC)ncnc12.COC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)[O-])ncnc12.O=C([O-])c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)[O-])ncnc12.[K+].[K+].[K+].
What is the InChIKey of tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is BYAHBWGTQQGBJS-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H14N4O5.C16H12N4O5.C15H10N4O5.3K/c1-25-16(23)10-6-4-3-5-9(10)15(22)21-11-7-18-13-12(11)19-8-20-14(13)17(24)26-2;1-25-16(24)9-5-3-2-4-8(9)14(21)20-10-6-17-12-11(10)18-7-19-13(12)15(22)23;20-13(7-3-1-2-4-8(7)14(21)22)19-9-5-16-11-10(9)17-6-18-12(11)15(23)24;;;/h3-8,18H,1-2H3,(H,21,22);2-7,17H,1H3,(H,20,21)(H,22,23);1-6,16H,(H,19,20)(H,21,22)(H,23,24);;;/q;;;3*+1/p-3.
What are the key properties of tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 1135.15 g/mol, XLogP of -7.91, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;methyl 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 157497667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).