2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one

C34H29N7O8 — CID 174822985

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one
SMILESNc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=c1cc(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C19H19N7O6.C15H10O2/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;16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);1-10H
InChIKeyNZFPADHXMRBTEX-UHFFFAOYSA-N
MW663.65 g/mol
LogP3.42
Rot. Bonds10

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one (PubChem CID 174822985) has the molecular formula C34H29N7O8 and a molecular weight of 663.65 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one
PubChem CID174822985
Molecular FormulaC34H29N7O8
Molecular Weight663.65 g/mol
Exact Mass663.21
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one
SMILESNc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=c1cc(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C19H19N7O6.C15H10O2/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;16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);1-10H
InChIKeyNZFPADHXMRBTEX-UHFFFAOYSA-N
XLogP3.42
TPSA243.49 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.65
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(2R)-2-[[(4S)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 137168942
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135564711
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;1,1-dimethylhydrazine
CID 145418850
sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate
CID 175734277
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylideneamino)-5-oxopentanoic acid
CID 163290687
potassium (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 135804810

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one (CID 174822985) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one is Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=c1cc(-c2ccccc2)oc2ccccc12.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one?
The InChIKey is NZFPADHXMRBTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O6.C15H10O2/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;16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);1-10H.
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one?
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one has a molecular weight of 663.65 g/mol, XLogP of 3.42, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2-phenylchromen-4-one is sourced from PubChem (CID 174822985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).