sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron

C19H18N7NaO6 — CID 135565736

IUPACsodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1.[H+].[Na+]
InChIInChI=1S/C19H19N7O6.Na/c20-19-25-15-14(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;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/q;+1/p-1/t12-;/m0./s1
InChIKeyZTYOEHTVHXWFJT-YDALLXLXSA-M
MW463.39 g/mol
LogP-5.60
Rot. Bonds9

About sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron

sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron (PubChem CID 135565736) has the molecular formula C19H18N7NaO6 and a molecular weight of 463.39 g/mol. Its IUPAC name is sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron.

Molecular Properties

Compound Namesodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron
PubChem CID135565736
Molecular FormulaC19H18N7NaO6
Molecular Weight463.39 g/mol
Exact Mass463.12
IUPAC Namesodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1.[H+].[Na+]
InChIInChI=1S/C19H19N7O6.Na/c20-19-25-15-14(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;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/q;+1/p-1/t12-;/m0./s1
InChIKeyZTYOEHTVHXWFJT-YDALLXLXSA-M
XLogP-5.60
TPSA218.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 5-5.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron with MolForge

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Related Compounds

Folic Acid
CID 135398658
Methotrexate
CID 126941
Aminopterin
CID 169371
Folate
CID 135405876
Sodium Methotrexate
CID 11329481
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

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron?
The IUPAC name of sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron (CID 135565736) is sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron.
What is the SMILES notation for sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron?
The canonical SMILES for sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1.[H+].[Na+].
What is the InChIKey of sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron?
The InChIKey is ZTYOEHTVHXWFJT-YDALLXLXSA-M. The full InChI is InChI=1S/C19H19N7O6.Na/c20-19-25-15-14(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;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/q;+1/p-1/t12-;/m0./s1.
What are the key properties of sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron?
sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron has a molecular weight of 463.39 g/mol, XLogP of -5.60, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydron is sourced from PubChem (CID 135565736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).