2,4-Pteridinediamine, 6,7-Bis(1-Methylethyl)-, Phosphate (1:1)

CAS: 84176-65-8 | C12H21N6O4P

Loading 3D structure...

CAS Registry Number: 84176-65-8

Molecular Formula: C12H21N6O4P

Molecular Mass: 344.31 g/mol

2,4-Pteridinediamine, 6,7-Bis(1-Methylethyl)-, Phosphate (1:1)

2,4-Pteridinediamine, 6,7-bis(1-methylethyl)-, phosphate (1:1)

Pteridine, 2,4-diamino-6,7-diisopropyl-, phosphate

NSC 98771

2,4-Diamino-6,7-diisopropylpteridine Phosphate

CC(C)c1nc2nc(=N)[nH]c(N)c2nc1C(C)C.O=P(O)(O)O

InChI=1S/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4)

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	344.31 g/mol	CAS Common Chemistry
	344.312 g/mol	RDKit
	344.1361897819999 g/mol	RDKit
Canonical SMILES	O=P(O)(O)O.N=1C(=NC(N)=C2N=C(C(=NC12)C(C)C)C(C)C)N	CAS Common Chemistry
InChI	InChI=1S/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4)	CAS Common Chemistry
InChI Key	InChIKey=YNQBQYASRYRNRY-UHFFFAOYSA-N	CAS Common Chemistry
Name	2,4-Pteridinediamine, 6,7-bis(1-methylethyl)-, phosphate (1:1)	CAS Common Chemistry
Heavy Atom Count	23	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	6	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	182.08999999999997 Å²	RDKit
LogP	0.7327700000000001	RDKit
Molar Refractivity	84.3917	RDKit