[(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate

C12H20N4O5S — CID 87159856

IUPAC[(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate
SMILESCc1nc(C)c(C)c(N[C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)n1
InChIInChI=1S/C12H20N4O5S/c1-6-7(2)14-8(3)15-12(6)16-11-4-9(17)10(21-11)5-20-22(13,18)19/h9-11,17H,4-5H2,1-3H3,(H2,13,18,19)(H,14,15,16)/t9-,10+,11+/m0/s1
InChIKeyITPCBHHQDZTVDO-HBNTYKKESA-N
MW332.38 g/mol
LogP-0.49
Rot. Bonds5

About [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate

[(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate (PubChem CID 87159856) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate
PubChem CID87159856
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate
SMILESCc1nc(C)c(C)c(N[C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)n1
InChIInChI=1S/C12H20N4O5S/c1-6-7(2)14-8(3)15-12(6)16-11-4-9(17)10(21-11)5-20-22(13,18)19/h9-11,17H,4-5H2,1-3H3,(H2,13,18,19)(H,14,15,16)/t9-,10+,11+/m0/s1
InChIKeyITPCBHHQDZTVDO-HBNTYKKESA-N
XLogP-0.49
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate (CID 87159856) is [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate is Cc1nc(C)c(C)c(N[C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)n1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate?
The InChIKey is ITPCBHHQDZTVDO-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20N4O5S/c1-6-7(2)14-8(3)15-12(6)16-11-4-9(17)10(21-11)5-20-22(13,18)19/h9-11,17H,4-5H2,1-3H3,(H2,13,18,19)(H,14,15,16)/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate?
[(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate has a molecular weight of 332.38 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 87159856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).