bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium

C28H28N14O3P+ — CID 123244205

IUPACbis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium
SMILESNc1nc(N)c2nc(CNc3ccc(CO[P+](=O)OCc4ccc(NCc5cnc6nc(N)nc(N)c6n5)cc4)cc3)cnc2n1
InChIInChI=1S/C28H28N14O3P/c29-23-21-25(41-27(31)39-23)35-11-19(37-21)9-33-17-5-1-15(2-6-17)13-44-46(43)45-14-16-3-7-18(8-4-16)34-10-20-12-36-26-22(38-20)24(30)40-28(32)42-26/h1-8,11-12,33-34H,9-10,13-14H2,(H4,29,31,35,39,41)(H4,30,32,36,40,42)/q+1
InChIKeyABGXPKJEEHLKSD-UHFFFAOYSA-N
MW639.60 g/mol
LogP3.10
Rot. Bonds12

About bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium

bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium (PubChem CID 123244205) has the molecular formula C28H28N14O3P+ and a molecular weight of 639.60 g/mol. Its IUPAC name is bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium
PubChem CID123244205
Molecular FormulaC28H28N14O3P+
Molecular Weight639.60 g/mol
Exact Mass639.22
IUPAC Namebis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium
SMILESNc1nc(N)c2nc(CNc3ccc(CO[P+](=O)OCc4ccc(NCc5cnc6nc(N)nc(N)c6n5)cc4)cc3)cnc2n1
InChIInChI=1S/C28H28N14O3P/c29-23-21-25(41-27(31)39-23)35-11-19(37-21)9-33-17-5-1-15(2-6-17)13-44-46(43)45-14-16-3-7-18(8-4-16)34-10-20-12-36-26-22(38-20)24(30)40-28(32)42-26/h1-8,11-12,33-34H,9-10,13-14H2,(H4,29,31,35,39,41)(H4,30,32,36,40,42)/q+1
InChIKeyABGXPKJEEHLKSD-UHFFFAOYSA-N
XLogP3.10
TPSA266.79 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium?
The IUPAC name of bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium (CID 123244205) is bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium.
What is the SMILES notation for bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium?
The canonical SMILES for bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium is Nc1nc(N)c2nc(CNc3ccc(CO[P+](=O)OCc4ccc(NCc5cnc6nc(N)nc(N)c6n5)cc4)cc3)cnc2n1.
What is the InChIKey of bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium?
The InChIKey is ABGXPKJEEHLKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N14O3P/c29-23-21-25(41-27(31)39-23)35-11-19(37-21)9-33-17-5-1-15(2-6-17)13-44-46(43)45-14-16-3-7-18(8-4-16)34-10-20-12-36-26-22(38-20)24(30)40-28(32)42-26/h1-8,11-12,33-34H,9-10,13-14H2,(H4,29,31,35,39,41)(H4,30,32,36,40,42)/q+1.
What are the key properties of bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium?
bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium has a molecular weight of 639.60 g/mol, XLogP of 3.10, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium is sourced from PubChem (CID 123244205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).