[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid

C14H16N7O3P — CID 46918286

IUPAC[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid
SMILESNc1nc(N)c2nc(CNc3ccc(CP(=O)(O)O)cc3)cnc2n1
InChIInChI=1S/C14H16N7O3P/c15-12-11-13(21-14(16)20-12)18-6-10(19-11)5-17-9-3-1-8(2-4-9)7-25(22,23)24/h1-4,6,17H,5,7H2,(H2,22,23,24)(H4,15,16,18,20,21)
InChIKeyYXFUKVYDMJKBEE-UHFFFAOYSA-N
MW361.30 g/mol
LogP0.87
Rot. Bonds5

About [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid

[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid (PubChem CID 46918286) has the molecular formula C14H16N7O3P and a molecular weight of 361.30 g/mol. Its IUPAC name is [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid
PubChem CID46918286
Molecular FormulaC14H16N7O3P
Molecular Weight361.30 g/mol
Exact Mass361.11
IUPAC Name[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid
SMILESNc1nc(N)c2nc(CNc3ccc(CP(=O)(O)O)cc3)cnc2n1
InChIInChI=1S/C14H16N7O3P/c15-12-11-13(21-14(16)20-12)18-6-10(19-11)5-17-9-3-1-8(2-4-9)7-25(22,23)24/h1-4,6,17H,5,7H2,(H2,22,23,24)(H4,15,16,18,20,21)
InChIKeyYXFUKVYDMJKBEE-UHFFFAOYSA-N
XLogP0.87
TPSA173.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium
CID 123244205
4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid
CID 46913625
1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one
CID 23629643
sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide
CID 152852519
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 15950455
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid
CID 10347394

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid?
The IUPAC name of [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid (CID 46918286) is [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid is Nc1nc(N)c2nc(CNc3ccc(CP(=O)(O)O)cc3)cnc2n1.
What is the InChIKey of [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid?
The InChIKey is YXFUKVYDMJKBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N7O3P/c15-12-11-13(21-14(16)20-12)18-6-10(19-11)5-17-9-3-1-8(2-4-9)7-25(22,23)24/h1-4,6,17H,5,7H2,(H2,22,23,24)(H4,15,16,18,20,21).
What are the key properties of [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid?
[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid has a molecular weight of 361.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid is sourced from PubChem (CID 46918286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).