calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)

C38H36CaN14O12 — CID 137178700

IUPACcalcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
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.[Ca+2]
InChIInChI=1S/2C19H19N7O6.Ca/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);/q;;+2/p-2/t2*12-;/m00./s1
InChIKeyHGYRJXCWGJBMNZ-NMFAMCKASA-L
MW920.87 g/mol
LogP-3.14
Rot. Bonds18

About calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)

calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) (PubChem CID 137178700) has the molecular formula C38H36CaN14O12 and a molecular weight of 920.87 g/mol. Its IUPAC name is calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate).

Molecular Properties

Compound Namecalcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
PubChem CID137178700
Molecular FormulaC38H36CaN14O12
Molecular Weight920.87 g/mol
Exact Mass920.23
IUPAC Namecalcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
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.[Ca+2]
InChIInChI=1S/2C19H19N7O6.Ca/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);/q;;+2/p-2/t2*12-;/m00./s1
InChIKeyHGYRJXCWGJBMNZ-NMFAMCKASA-L
XLogP-3.14
TPSA432.22 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.87
LogP ≤ 5-3.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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Related Compounds

Folic Acid
CID 135398658
Methotrexate
CID 126941
Aminopterin
CID 169371
Folate
CID 135405876
Methopterin
CID 135434845
Methotrexate, (A+-)-
CID 4112
D-Amethopterin
CID 72440
2-((4-((2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino)Benzoyl)Amino)Pentanedioic Acid
CID 135444779
Methotrexate monohydrate
CID 165528
CID 6037
CID 6037
N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
CID 2154
Pteroyltriglutamic acid
CID 135529112

Frequently Asked Questions

What is the IUPAC name of calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?
The IUPAC name of calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) (CID 137178700) is calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate).
What is the SMILES notation for calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?
The canonical SMILES for calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) 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.[Ca+2].
What is the InChIKey of calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?
The InChIKey is HGYRJXCWGJBMNZ-NMFAMCKASA-L. The full InChI is InChI=1S/2C19H19N7O6.Ca/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);/q;;+2/p-2/t2*12-;/m00./s1.
What are the key properties of calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?
calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) has a molecular weight of 920.87 g/mol, XLogP of -3.14, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) is sourced from PubChem (CID 137178700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).