CID 21977888
PubChem CID
21977888
Structure
Molecular Formula
Status
Non-live
Molecular Weight
472.4 g/mol
Dates
- Create:2007-12-05
Chemical Structure Depiction
4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-1
AUFGTPPARQZWDO-UHFFFAOYSA-M
C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)O
C20H22N7O7-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
472.4 g/mol
Property Name
XLogP3-AA
Property Value
-0.6
Property Name
Hydrogen Bond Donor Count
Property Value
6
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
472.15807107 g/mol
Property Name
Monoisotopic Mass
Property Value
472.15807107 g/mol
Property Name
Topological Polar Surface Area
Property Value
218 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
905
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS