N2-Methylguanosine

CAS: 2140-77-4 · C11H15N5O5

2D Structure

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CAS Registry Number

2140-77-4

SMILES

CN=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1

InChI Key

SLEHROROQDYRAW-KQYNXXCUSA-N

InChI

InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	297.27 g/mol	CAS Common Chemistry
	297.271 g/mol	RDKit
Canonical SMILES	O=C1N=C(NC2=C1N=CN2C3OC(CO)C(O)C3O)NC	CAS Common Chemistry
InChI	InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=SLEHROROQDYRAW-KQYNXXCUSA-N	CAS Common Chemistry
Melting Point	233 °C (decomp) @ Solvent: Water	CAS Common Chemistry
Name	N2-Methylguanosine	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	9	RDKit
	8	RDKit
Hydrogen Bond Donors	5	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	149.01 Å²	RDKit
	151.26 Å²	chempirical lib
LogP	-2.3929999999999993	RDKit
	-2.393	RDKit
Molar Refractivity	68.03990000000002 cm³/mol	RDKit
Ring Count	3	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.5455	RDKit
	0.55	chempirical lib
Exact Mass	297.1073185800001 g/mol	RDKit

NMR, IR, and Mass spectral data

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.

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MW = 297.27 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)

Other compounds with formula C11H15N5O5.