[3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate

C24H25N7O5S — CID 175251273

IUPAC[3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate
SMILESNC(=O)OCc1cccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C24H25N7O5S/c25-23(32)36-13-15-4-3-5-16(12-15)20-21-22(31(14-27-21)19-6-1-2-11-35-19)30-24(29-20)28-17-7-9-18(10-8-17)37(26,33)34/h3-5,7-10,12,14,19H,1-2,6,11,13H2,(H2,25,32)(H2,26,33,34)(H,28,29,30)
InChIKeyOHWMOVWWKOWIAU-UHFFFAOYSA-N
MW523.58 g/mol
LogP3.18
Rot. Bonds7

About [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate

[3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate (PubChem CID 175251273) has the molecular formula C24H25N7O5S and a molecular weight of 523.58 g/mol. Its IUPAC name is [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate.

Molecular Properties

Compound Name[3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate
PubChem CID175251273
Molecular FormulaC24H25N7O5S
Molecular Weight523.58 g/mol
Exact Mass523.16
IUPAC Name[3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate
SMILESNC(=O)OCc1cccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C24H25N7O5S/c25-23(32)36-13-15-4-3-5-16(12-15)20-21-22(31(14-27-21)19-6-1-2-11-35-19)30-24(29-20)28-17-7-9-18(10-8-17)37(26,33)34/h3-5,7-10,12,14,19H,1-2,6,11,13H2,(H2,25,32)(H2,26,33,34)(H,28,29,30)
InChIKeyOHWMOVWWKOWIAU-UHFFFAOYSA-N
XLogP3.18
TPSA177.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate?
The IUPAC name of [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate (CID 175251273) is [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate.
What is the SMILES notation for [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate?
The canonical SMILES for [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate is NC(=O)OCc1cccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3c2ncn3C2CCCCO2)c1.
What is the InChIKey of [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate?
The InChIKey is OHWMOVWWKOWIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5S/c25-23(32)36-13-15-4-3-5-16(12-15)20-21-22(31(14-27-21)19-6-1-2-11-35-19)30-24(29-20)28-17-7-9-18(10-8-17)37(26,33)34/h3-5,7-10,12,14,19H,1-2,6,11,13H2,(H2,25,32)(H2,26,33,34)(H,28,29,30).
What are the key properties of [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate?
[3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate has a molecular weight of 523.58 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate is sourced from PubChem (CID 175251273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).