6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine

C20H25N7O5S — CID 126688086

IUPAC6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
SMILESC[C@@]1(O)[C@H](O)C(CNS(N)(=O)=O)O[C@H]1n1cnc2c(NC3CCc4ccccc43)ncnc21
InChIInChI=1S/C20H25N7O5S/c1-20(29)16(28)14(8-25-33(21,30)31)32-19(20)27-10-24-15-17(22-9-23-18(15)27)26-13-7-6-11-4-2-3-5-12(11)13/h2-5,9-10,13-14,16,19,25,28-29H,6-8H2,1H3,(H2,21,30,31)(H,22,23,26)/t13?,14?,16-,19-,20-/m1/s1
InChIKeyBIWXZPIMKOVMKS-LVSCNKDFSA-N
MW475.53 g/mol
LogP-0.27
Rot. Bonds6

About 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine

6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine (PubChem CID 126688086) has the molecular formula C20H25N7O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
PubChem CID126688086
Molecular FormulaC20H25N7O5S
Molecular Weight475.53 g/mol
Exact Mass475.16
IUPAC Name6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
SMILESC[C@@]1(O)[C@H](O)C(CNS(N)(=O)=O)O[C@H]1n1cnc2c(NC3CCc4ccccc43)ncnc21
InChIInChI=1S/C20H25N7O5S/c1-20(29)16(28)14(8-25-33(21,30)31)32-19(20)27-10-24-15-17(22-9-23-18(15)27)26-13-7-6-11-4-2-3-5-12(11)13/h2-5,9-10,13-14,16,19,25,28-29H,6-8H2,1H3,(H2,21,30,31)(H,22,23,26)/t13?,14?,16-,19-,20-/m1/s1
InChIKeyBIWXZPIMKOVMKS-LVSCNKDFSA-N
XLogP-0.27
TPSA177.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine 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

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
[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 173050454
(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
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783
[(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate
CID 134379158
[(3aR,4R,6R,6aR)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 87293253
[(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
[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,4R,5R)-2-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 44582724
2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 126688089
[(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 67164381

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine?
The IUPAC name of 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) is 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine.
What is the SMILES notation for 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine?
The canonical SMILES for 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine is C[C@@]1(O)[C@H](O)C(CNS(N)(=O)=O)O[C@H]1n1cnc2c(NC3CCc4ccccc43)ncnc21.
What is the InChIKey of 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine?
The InChIKey is BIWXZPIMKOVMKS-LVSCNKDFSA-N. The full InChI is InChI=1S/C20H25N7O5S/c1-20(29)16(28)14(8-25-33(21,30)31)32-19(20)27-10-24-15-17(22-9-23-18(15)27)26-13-7-6-11-4-2-3-5-12(11)13/h2-5,9-10,13-14,16,19,25,28-29H,6-8H2,1H3,(H2,21,30,31)(H,22,23,26)/t13?,14?,16-,19-,20-/m1/s1.
What are the key properties of 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine?
6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine has a molecular weight of 475.53 g/mol, XLogP of -0.27, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine is sourced from PubChem (CID 126688086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).