4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate

C14H13N6O3- — CID 135476773

IUPAC4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate
SMILESNc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)[O-])cc1)CN2
InChIInChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1
InChIKeyWBFYVDCHGVNRBH-UHFFFAOYSA-M
MW313.30 g/mol
LogP-0.67
Rot. Bonds4

About 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate

4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate (PubChem CID 135476773) has the molecular formula C14H13N6O3- and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate
PubChem CID135476773
Molecular FormulaC14H13N6O3-
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate
SMILESNc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)[O-])cc1)CN2
InChIInChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1
InChIKeyWBFYVDCHGVNRBH-UHFFFAOYSA-M
XLogP-0.67
TPSA148.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate with MolForge

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Related Compounds

N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide
CID 137062203
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
2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 174459079
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide
CID 136628232
(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-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate
CID 135926603
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
2-amino-6-methyl-7,8-dihydro-3H-pteridin-4-one
CID 135420615
2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one
CID 136679454
4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate
CID 2068575

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate?
The IUPAC name of 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate (CID 135476773) is 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate.
What is the SMILES notation for 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate?
The canonical SMILES for 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate is Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)[O-])cc1)CN2.
What is the InChIKey of 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate?
The InChIKey is WBFYVDCHGVNRBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1.
What are the key properties of 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate?
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate has a molecular weight of 313.30 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate is sourced from PubChem (CID 135476773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).