[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate

C19H22N6O4S — CID 173050454

IUPAC[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC[C@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)O1
InChIInChI=1S/C19H22N6O4S/c20-30(26,27)28-9-13-6-8-16(29-13)25-11-23-17-18(21-10-22-19(17)25)24-15-7-5-12-3-1-2-4-14(12)15/h1-4,10-11,13,15-16H,5-9H2,(H2,20,26,27)(H,21,22,24)/t13-,15+,16-/m1/s1
InChIKeyJHKBJSCXXSBXRN-VNQPRFMTSA-N
MW430.49 g/mol
LogP1.82
Rot. Bonds6

About [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate

[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate (PubChem CID 173050454) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
PubChem CID173050454
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC[C@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)O1
InChIInChI=1S/C19H22N6O4S/c20-30(26,27)28-9-13-6-8-16(29-13)25-11-23-17-18(21-10-22-19(17)25)24-15-7-5-12-3-1-2-4-14(12)15/h1-4,10-11,13,15-16H,5-9H2,(H2,20,26,27)(H,21,22,24)/t13-,15+,16-/m1/s1
InChIKeyJHKBJSCXXSBXRN-VNQPRFMTSA-N
XLogP1.82
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,5R)-5-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl sulfamate
CID 88934639
[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
CID 87293366
2-[(2R,3S,4R,5R)-5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296189
[(2S,5R)-5-[6-(2-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 88942885
6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 126688086
[(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate
CID 134379158
S-[[5-[6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine
CID 170721866
[(1S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 88557248
[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473097
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
(2R,3S,4S,5R)-2-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123314267
[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 56943977

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate (CID 173050454) is [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1CC[C@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)O1.
What is the InChIKey of [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate?
The InChIKey is JHKBJSCXXSBXRN-VNQPRFMTSA-N. The full InChI is InChI=1S/C19H22N6O4S/c20-30(26,27)28-9-13-6-8-16(29-13)25-11-23-17-18(21-10-22-19(17)25)24-15-7-5-12-3-1-2-4-14(12)15/h1-4,10-11,13,15-16H,5-9H2,(H2,20,26,27)(H,21,22,24)/t13-,15+,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate?
[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate has a molecular weight of 430.49 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 173050454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).