bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum

C38H38N14O12Pt — CID 137213822

IUPACbis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.[Pt]
InChIInChI=1S/2C19H19N7O6.Pt/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*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/t2*12-;/m00./s1
InChIKeyOAJPQESFDOAUPS-NMFAMCKASA-N
MW1077.89 g/mol
LogP-0.09
Rot. Bonds18

About bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum

bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum (PubChem CID 137213822) has the molecular formula C38H38N14O12Pt and a molecular weight of 1077.89 g/mol. Its IUPAC name is bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum.

Molecular Properties

Compound Namebis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum
PubChem CID137213822
Molecular FormulaC38H38N14O12Pt
Molecular Weight1077.89 g/mol
Exact Mass1077.24
IUPAC Namebis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.[Pt]
InChIInChI=1S/2C19H19N7O6.Pt/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*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/t2*12-;/m00./s1
InChIKeyOAJPQESFDOAUPS-NMFAMCKASA-N
XLogP-0.09
TPSA426.56 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.89
LogP ≤ 5-0.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum with MolForge

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Related Compounds

Folic Acid
CID 135398658
Methotrexate
CID 126941
Aminopterin
CID 169371
Folate
CID 135405876
Methotrexate, (A+-)-
CID 4112
CID 6037
CID 6037
N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
CID 2154
D-Amethopterin
CID 72440
Methotrexate monohydrate
CID 165528
2-((4-((2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino)Benzoyl)Amino)Pentanedioic Acid
CID 135444779
Methopterin
CID 135434845
Methotrexate(2-)
CID 24906324

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum?
The IUPAC name of bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum (CID 137213822) is bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum.
What is the SMILES notation for bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum?
The canonical SMILES for bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.[Pt].
What is the InChIKey of bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum?
The InChIKey is OAJPQESFDOAUPS-NMFAMCKASA-N. The full InChI is InChI=1S/2C19H19N7O6.Pt/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*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/t2*12-;/m00./s1.
What are the key properties of bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum?
bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum has a molecular weight of 1077.89 g/mol, XLogP of -0.09, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid);platinum is sourced from PubChem (CID 137213822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).