[(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate

C23H26N6O5S — CID 59671325

IUPAC[(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCN(C)c1ccc(-c2nc3ncnc(O[C@@H]4C[C@@H](COS(N)(=O)=O)[C@@H](O)C4)c3[nH]2)c2ccccc12
InChIInChI=1S/C23H26N6O5S/c1-29(2)18-8-7-17(15-5-3-4-6-16(15)18)21-27-20-22(28-21)25-12-26-23(20)34-14-9-13(19(30)10-14)11-33-35(24,31)32/h3-8,12-14,19,30H,9-11H2,1-2H3,(H2,24,31,32)(H,25,26,27,28)/t13-,14+,19-/m0/s1
InChIKeyIXAJOKQYURZCQX-KSMMKXTCSA-N
MW498.57 g/mol
LogP1.98
Rot. Bonds7

About [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 59671325) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID59671325
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name[(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCN(C)c1ccc(-c2nc3ncnc(O[C@@H]4C[C@@H](COS(N)(=O)=O)[C@@H](O)C4)c3[nH]2)c2ccccc12
InChIInChI=1S/C23H26N6O5S/c1-29(2)18-8-7-17(15-5-3-4-6-16(15)18)21-27-20-22(28-21)25-12-26-23(20)34-14-9-13(19(30)10-14)11-33-35(24,31)32/h3-8,12-14,19,30H,9-11H2,1-2H3,(H2,24,31,32)(H,25,26,27,28)/t13-,14+,19-/m0/s1
InChIKeyIXAJOKQYURZCQX-KSMMKXTCSA-N
XLogP1.98
TPSA156.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate (CID 59671325) is [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate is CN(C)c1ccc(-c2nc3ncnc(O[C@@H]4C[C@@H](COS(N)(=O)=O)[C@@H](O)C4)c3[nH]2)c2ccccc12.
What is the InChIKey of [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is IXAJOKQYURZCQX-KSMMKXTCSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-29(2)18-8-7-17(15-5-3-4-6-16(15)18)21-27-20-22(28-21)25-12-26-23(20)34-14-9-13(19(30)10-14)11-33-35(24,31)32/h3-8,12-14,19,30H,9-11H2,1-2H3,(H2,24,31,32)(H,25,26,27,28)/t13-,14+,19-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 498.57 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[[8-[4-(dimethylamino)naphthalen-1-yl]-7H-purin-6-yl]oxy]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).