[(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate

C17H19N5O5S — CID 88942885

IUPAC[(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESCOc1ccccc1-c1ncnc2c1ncn2[C@H]1CC[C@@H](COS(N)(=O)=O)O1
InChIInChI=1S/C17H19N5O5S/c1-25-13-5-3-2-4-12(13)15-16-17(20-9-19-15)22(10-21-16)14-7-6-11(27-14)8-26-28(18,23)24/h2-5,9-11,14H,6-8H2,1H3,(H2,18,23,24)/t11-,14+/m0/s1
InChIKeyNJZBXKBJANYWSD-SMDDNHRTSA-N
MW405.44 g/mol
LogP1.40
Rot. Bonds6

About [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate

[(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate (PubChem CID 88942885) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate
PubChem CID88942885
Molecular FormulaC17H19N5O5S
Molecular Weight405.44 g/mol
Exact Mass405.11
IUPAC Name[(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESCOc1ccccc1-c1ncnc2c1ncn2[C@H]1CC[C@@H](COS(N)(=O)=O)O1
InChIInChI=1S/C17H19N5O5S/c1-25-13-5-3-2-4-12(13)15-16-17(20-9-19-15)22(10-21-16)14-7-6-11(27-14)8-26-28(18,23)24/h2-5,9-11,14H,6-8H2,1H3,(H2,18,23,24)/t11-,14+/m0/s1
InChIKeyNJZBXKBJANYWSD-SMDDNHRTSA-N
XLogP1.40
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate (CID 88942885) is [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate is COc1ccccc1-c1ncnc2c1ncn2[C@H]1CC[C@@H](COS(N)(=O)=O)O1.
What is the InChIKey of [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The InChIKey is NJZBXKBJANYWSD-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H19N5O5S/c1-25-13-5-3-2-4-12(13)15-16-17(20-9-19-15)22(10-21-16)14-7-6-11(27-14)8-26-28(18,23)24/h2-5,9-11,14H,6-8H2,1H3,(H2,18,23,24)/t11-,14+/m0/s1.
What are the key properties of [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate?
[(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate has a molecular weight of 405.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 88942885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).