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

C19H24N6O6S — CID 134379158

IUPAC[(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate
SMILESC[C@@H](O[C@H](COS(N)(=O)=O)C(O)O)n1cnc2c(N[C@H]3CCc4ccccc43)ncnc21
InChIInChI=1S/C19H24N6O6S/c1-11(31-15(19(26)27)8-30-32(20,28)29)25-10-23-16-17(21-9-22-18(16)25)24-14-7-6-12-4-2-3-5-13(12)14/h2-5,9-11,14-15,19,26-27H,6-8H2,1H3,(H2,20,28,29)(H,21,22,24)/t11-,14+,15-/m1/s1
InChIKeyDVGLVLPXEUAIBV-BYCMXARLSA-N
MW464.50 g/mol
LogP0.36
Rot. Bonds9

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

[(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate (PubChem CID 134379158) has the molecular formula C19H24N6O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate.

Molecular Properties

Compound Name[(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate
PubChem CID134379158
Molecular FormulaC19H24N6O6S
Molecular Weight464.50 g/mol
Exact Mass464.15
IUPAC Name[(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate
SMILESC[C@@H](O[C@H](COS(N)(=O)=O)C(O)O)n1cnc2c(N[C@H]3CCc4ccccc43)ncnc21
InChIInChI=1S/C19H24N6O6S/c1-11(31-15(19(26)27)8-30-32(20,28)29)25-10-23-16-17(21-9-22-18(16)25)24-14-7-6-12-4-2-3-5-13(12)14/h2-5,9-11,14-15,19,26-27H,6-8H2,1H3,(H2,20,28,29)(H,21,22,24)/t11-,14+,15-/m1/s1
InChIKeyDVGLVLPXEUAIBV-BYCMXARLSA-N
XLogP0.36
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxy-2-methoxybutyl] sulfamate
CID 126688645
[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 173050454
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
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
[(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
[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
CID 87293366
(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
[(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
9-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)purin-6-amine
CID 163348579
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate?
The IUPAC name of [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate (CID 134379158) is [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate.
What is the SMILES notation for [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate?
The canonical SMILES for [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate is C[C@@H](O[C@H](COS(N)(=O)=O)C(O)O)n1cnc2c(N[C@H]3CCc4ccccc43)ncnc21.
What is the InChIKey of [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate?
The InChIKey is DVGLVLPXEUAIBV-BYCMXARLSA-N. The full InChI is InChI=1S/C19H24N6O6S/c1-11(31-15(19(26)27)8-30-32(20,28)29)25-10-23-16-17(21-9-22-18(16)25)24-14-7-6-12-4-2-3-5-13(12)14/h2-5,9-11,14-15,19,26-27H,6-8H2,1H3,(H2,20,28,29)(H,21,22,24)/t11-,14+,15-/m1/s1.
What are the key properties of [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate?
[(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate has a molecular weight of 464.50 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate is sourced from PubChem (CID 134379158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).