Preferred name
N1-Methylguanosine
Synonyms
P&D ID
PD102008
CAS
2140-65-0
Tags
available
SMILES
Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChI
InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1
InChIkey
UTAIYTHAJQNQDW-KQYNXXCUSA-N
MOL
N1-Methylguanosine
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-0.0967 5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 3.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 4.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 1.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -3.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 -3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6031 -5.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 -2.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0541 -2.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
11 10 1 6
11 12 1 0
12 13 1 0
13 14 1 6
14 15 1 0
13 16 1 0
16 17 1 1
16 18 1 0
18 19 1 1
7 20 1 0
20 21 2 0
20 2 1 0
10 6 1 0
18 11 1 0
M END
> <ID>
PD102008
> <Name>
N1-Methylguanosine
0
0
1
2020
A benzoxazole derivative as an inhibitor of anaerobic choline metabolism by human gut microbiota
Gabr, Moustafa T. et al. RSC Med Chem
1
Cayman Chemical Bioactives
3
Cayman Chemical Bioactives
20
ChEMBL CHEMBL3246759
PubChem 96373
ZINC ZINC000005344125
ChEBI 19062
ChemicalBook CB5496545
COCONUT CNP0079816.1
eMolecules 1109452
HMDB HMDB0001563
IBM NIH E3C19640FE27B9C...
MetaboLights MTBLC19062
Nikkaji J130.841F
NMRShiftDB 60021782
PDB H93
SureChEMBL SCHEMBL62505
(calculated by RDKit )
Molecular Weight
297.11
Hydrogen Bond Acceptors
10
Hydrogen Bond Donors
4
Rotatable Bonds
2
Ring Count
3
Aromatic Ring Count
2
cLogP
-2.68
TPSA
148.65
Fraction CSP3
0.55
Chiral centers
4.0
Largest ring
6.0
QED
0.47
0
No structural alerts detected
(extracted from source data)