4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine

C56H75N24O13P3 — CID 162106358

IUPAC4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine
SMILESCCOP(=O)(CN)OCC.CCOP(=O)(CNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)OCC.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCP(=O)(O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H27N8O4P.C16H19N8O4P.C15H15N7O2.C5H14NO3P/c1-4-31-33(30,32-5-2)12-24-19(29)13-6-8-15(9-7-13)28(3)11-14-10-23-18-16(25-14)17(21)26-20(22)27-18;1-24(7-10-6-19-14-12(21-10)13(17)22-16(18)23-14)11-4-2-9(3-5-11)15(25)20-8-29(26,27)28;1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;1-3-8-10(7,5-6)9-4-2/h6-10H,4-5,11-12H2,1-3H3,(H,24,29)(H4,21,22,23,26,27);2-6H,7-8H2,1H3,(H,20,25)(H2,26,27,28)(H4,17,18,19,22,23);2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);3-6H2,1-2H3
InChIKeyZFOGBVXBYCYRLJ-UHFFFAOYSA-N
MW1385.29 g/mol
LogP4.35
Rot. Bonds25

About 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine (PubChem CID 162106358) has the molecular formula C56H75N24O13P3 and a molecular weight of 1385.29 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine
PubChem CID162106358
Molecular FormulaC56H75N24O13P3
Molecular Weight1385.29 g/mol
Exact Mass1384.52
IUPAC Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine
SMILESCCOP(=O)(CN)OCC.CCOP(=O)(CNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)OCC.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCP(=O)(O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H27N8O4P.C16H19N8O4P.C15H15N7O2.C5H14NO3P/c1-4-31-33(30,32-5-2)12-24-19(29)13-6-8-15(9-7-13)28(3)11-14-10-23-18-16(25-14)17(21)26-20(22)27-18;1-24(7-10-6-19-14-12(21-10)13(17)22-16(18)23-14)11-4-2-9(3-5-11)15(25)20-8-29(26,27)28;1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;1-3-8-10(7,5-6)9-4-2/h6-10H,4-5,11-12H2,1-3H3,(H,24,29)(H4,21,22,23,26,27);2-6H,7-8H2,1H3,(H,20,25)(H2,26,27,28)(H4,17,18,19,22,23);2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);3-6H2,1-2H3
InChIKeyZFOGBVXBYCYRLJ-UHFFFAOYSA-N
XLogP4.35
TPSA570.63 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.29
LogP ≤ 54.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine with MolForge

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Related Compounds

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide
CID 58623709
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
CID 173093936
2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid
CID 3052625
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(5-oxopentan-2-yl)benzamide
CID 91317272
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
CID 15816439
1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
CID 154981407
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
CID 10766811
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid
CID 167023336

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine (CID 162106358) is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine is CCOP(=O)(CN)OCC.CCOP(=O)(CNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)OCC.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCP(=O)(O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine?
The InChIKey is ZFOGBVXBYCYRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N8O4P.C16H19N8O4P.C15H15N7O2.C5H14NO3P/c1-4-31-33(30,32-5-2)12-24-19(29)13-6-8-15(9-7-13)28(3)11-14-10-23-18-16(25-14)17(21)26-20(22)27-18;1-24(7-10-6-19-14-12(21-10)13(17)22-16(18)23-14)11-4-2-9(3-5-11)15(25)20-8-29(26,27)28;1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;1-3-8-10(7,5-6)9-4-2/h6-10H,4-5,11-12H2,1-3H3,(H,24,29)(H4,21,22,23,26,27);2-6H,7-8H2,1H3,(H,20,25)(H2,26,27,28)(H4,17,18,19,22,23);2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);3-6H2,1-2H3.
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine?
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine has a molecular weight of 1385.29 g/mol, XLogP of 4.35, 25 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine is sourced from PubChem (CID 162106358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).