calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate

C38H44CaN14O14 — CID 172854023

IUPACcalcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate
SMILESNc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2.Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2.O.O.[Ca+2]
InChIInChI=1S/2C19H21N7O6.Ca.2H2O/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);;2*1H2/q;;+2;;/p-2/t2*12-;;;/m00.../s1
InChIKeyYLJVDBIJNZEFHQ-MKYDYASUSA-L
MW960.93 g/mol
LogP-4.68
Rot. Bonds18

About calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate

calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate (PubChem CID 172854023) has the molecular formula C38H44CaN14O14 and a molecular weight of 960.93 g/mol. Its IUPAC name is calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate.

Molecular Properties

Compound Namecalcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate
PubChem CID172854023
Molecular FormulaC38H44CaN14O14
Molecular Weight960.93 g/mol
Exact Mass960.28
IUPAC Namecalcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate
SMILESNc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2.Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2.O.O.[Ca+2]
InChIInChI=1S/2C19H21N7O6.Ca.2H2O/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);;2*1H2/q;;+2;;/p-2/t2*12-;;;/m00.../s1
InChIKeyYLJVDBIJNZEFHQ-MKYDYASUSA-L
XLogP-4.68
TPSA492.44 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.93
LogP ≤ 5-4.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Analyze calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate with MolForge

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Related Compounds

2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 174459079
(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]benzoate
CID 135476773
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide
CID 136628232
N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide
CID 137062203
calcium;(4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;chloride
CID 171482435
calcium;(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;acetate
CID 141230739
(4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 137292084
potassium (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 135804810
lithium 4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 175344552
magnesium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 137216662

Frequently Asked Questions

What is the IUPAC name of calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate?
The IUPAC name of 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) is calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate.
What is the SMILES notation for calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate?
The canonical SMILES for calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate is Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2.Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2.O.O.[Ca+2].
What is the InChIKey of calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate?
The InChIKey is YLJVDBIJNZEFHQ-MKYDYASUSA-L. The full InChI is InChI=1S/2C19H21N7O6.Ca.2H2O/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);;2*1H2/q;;+2;;/p-2/t2*12-;;;/m00.../s1.
What are the key properties of calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate?
calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate has a molecular weight of 960.93 g/mol, XLogP of -4.68, 18 rotatable bonds, 12 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-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate is sourced from PubChem (CID 172854023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).