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

C40H40CaN14O12 — CID 173064998

IUPACcalcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
SMILESCC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)[O-].CC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C20H21N7O6.Ca/c2*1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15;/h2*2-5,8-9,13,22H,6-7H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29);/q;;+2/p-2
InChIKeyZUCZYYAVFJPUHJ-UHFFFAOYSA-L
MW948.92 g/mol
LogP-2.65
Rot. Bonds18

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

calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate) (PubChem CID 173064998) has the molecular formula C40H40CaN14O12 and a molecular weight of 948.92 g/mol. Its IUPAC name is calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate).

Molecular Properties

Compound Namecalcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
PubChem CID173064998
Molecular FormulaC40H40CaN14O12
Molecular Weight948.92 g/mol
Exact Mass948.26
IUPAC Namecalcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
SMILESCC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)[O-].CC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C20H21N7O6.Ca/c2*1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15;/h2*2-5,8-9,13,22H,6-7H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29);/q;;+2/p-2
InChIKeyZUCZYYAVFJPUHJ-UHFFFAOYSA-L
XLogP-2.65
TPSA432.22 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.92
LogP ≤ 5-2.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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Related Compounds

magnesium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 137010295
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
CID 136932722
calcium;(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;acetate
CID 141230739
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid
CID 136623160
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid
CID 137219746
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
potassium (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 135804810
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 175191923
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid
CID 158661370
(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid
CID 140532658

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)?
The IUPAC name of calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate) (CID 173064998) is calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate).
What is the SMILES notation for calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)?
The canonical SMILES for calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate) is CC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)[O-].CC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)?
The InChIKey is ZUCZYYAVFJPUHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21N7O6.Ca/c2*1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15;/h2*2-5,8-9,13,22H,6-7H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29);/q;;+2/p-2.
What are the key properties of calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)?
calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate) has a molecular weight of 948.92 g/mol, XLogP of -2.65, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate) is sourced from PubChem (CID 173064998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).