5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol

C12H16BrN5O4 — CID 123290665

IUPAC5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCOc1nc(N)nc2c1nc(Br)n2C1OC(CO)C(O)C1C
InChIInChI=1S/C12H16BrN5O4/c1-4-7(20)5(3-19)22-10(4)18-8-6(15-11(18)13)9(21-2)17-12(14)16-8/h4-5,7,10,19-20H,3H2,1-2H3,(H2,14,16,17)
InChIKeyYGEWYVMKRZGSCC-UHFFFAOYSA-N
MW374.20 g/mol
LogP0.07
Rot. Bonds3

About 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol

5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 123290665) has the molecular formula C12H16BrN5O4 and a molecular weight of 374.20 g/mol. Its IUPAC name is 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID123290665
Molecular FormulaC12H16BrN5O4
Molecular Weight374.20 g/mol
Exact Mass373.04
IUPAC Name5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCOc1nc(N)nc2c1nc(Br)n2C1OC(CO)C(O)C1C
InChIInChI=1S/C12H16BrN5O4/c1-4-7(20)5(3-19)22-10(4)18-8-6(15-11(18)13)9(21-2)17-12(14)16-8/h4-5,7,10,19-20H,3H2,1-2H3,(H2,14,16,17)
InChIKeyYGEWYVMKRZGSCC-UHFFFAOYSA-N
XLogP0.07
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171395803
(2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 86592810
[5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxophosphanium
CID 123760627
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
CID 154011880
(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57131100
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137
[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate
CID 139791374

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 123290665) is 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol is COc1nc(N)nc2c1nc(Br)n2C1OC(CO)C(O)C1C.
What is the InChIKey of 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is YGEWYVMKRZGSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O4/c1-4-7(20)5(3-19)22-10(4)18-8-6(15-11(18)13)9(21-2)17-12(14)16-8/h4-5,7,10,19-20H,3H2,1-2H3,(H2,14,16,17).
What are the key properties of 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 374.20 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 123290665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).