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CAS 117723-13-4 7-methylguanosine 5′-diphosphate(1+) molecular structure lightbox
CAS RN: 117723-13-4

7-methylguanosine 5′-diphosphate(1+)

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  • Product code: starshine_CAS117723-13-4
  • Purity/Analytical Methods: >99.0%
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117723-13-4 / [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

7-methylguanosine 5'-(trihydrogen diphosphate) | RefChem:1074500 | 7-methylguanosine 5'-diphosphate(1+)

Standard CAS: 117723-13-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
117723-13-4
Multi CAS
Yes
Molecular Formula
C11H18N5O11P2+
Molecular Weight
458.240000
Exact Mass
458.047805
SMILES
CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
InChIKey
SBASPRRECYVBRF-KQYNXXCUSA-O
Synonyms
7-methylguanosine 5'-(trihydrogen diphosphate) RefChem:1074500 7-methylguanosine 5'-diphosphate(1+) [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate N7-methylguanosine 5'-diphosphate

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
7
Molar refractivity
90.77
TPSA
243.56

LogP / Solubility

WLOGP
-3.02
MLOGP
-2.63
XLogP3
-4.5
Consensus LogP
-3.38
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.66

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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