(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid

C20H23N7O7 — CID 135450591

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)NC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
InChIInChI=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)/t11?,13-/m0/s1
InChIKeyAUFGTPPARQZWDO-YUZLPWPTSA-N
MW473.45 g/mol
LogP-0.73
Rot. Bonds10

About (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135450591) has the molecular formula C20H23N7O7 and a molecular weight of 473.45 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
PubChem CID135450591
Molecular FormulaC20H23N7O7
Molecular Weight473.45 g/mol
Exact Mass473.17
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)NC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
InChIInChI=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)/t11?,13-/m0/s1
InChIKeyAUFGTPPARQZWDO-YUZLPWPTSA-N
XLogP-0.73
TPSA219.84 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 5-0.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid (CID 135450591) is (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)NC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is AUFGTPPARQZWDO-YUZLPWPTSA-N. The full InChI is 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)/t11?,13-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 473.45 g/mol, XLogP of -0.73, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135450591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).