2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C38H42N14O12 — CID 174459079

IUPAC2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
InChIInChI=1S/2C19H21N7O6/c2*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h2*1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)
InChIKeySKPZUMSZBSNQGT-UHFFFAOYSA-N
MW886.84 g/mol
LogP0.02
Rot. Bonds18

About 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 174459079) has the molecular formula C38H42N14O12 and a molecular weight of 886.84 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID174459079
Molecular FormulaC38H42N14O12
Molecular Weight886.84 g/mol
Exact Mass886.31
IUPAC Name2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
InChIInChI=1S/2C19H21N7O6/c2*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h2*1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)
InChIKeySKPZUMSZBSNQGT-UHFFFAOYSA-N
XLogP0.02
TPSA423.78 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.84
LogP ≤ 50.02
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Analyze 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate
CID 172854023
(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid
CID 137203325
(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyloxy-5-oxopentanoic acid
CID 153313446
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide
CID 136628232
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate
CID 135476773
N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide
CID 137062203
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135612787
2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 137099836
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
(2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 58391626
calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 173290158
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 174459079) is 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is SKPZUMSZBSNQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21N7O6/c2*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h2*1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30).
What are the key properties of 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 886.84 g/mol, XLogP of 0.02, 18 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 174459079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).