1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate

C22H22N6O6S — CID 87366317

IUPAC1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate
SMILESCC(OCn1cnc2c(N)ncnc21)OS(=O)(=O)NC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C22H22N6O6S/c1-15(33-14-28-13-26-19-20(23)24-12-25-21(19)28)34-35(30,31)27-22(29)17-9-5-6-10-18(17)32-11-16-7-3-2-4-8-16/h2-10,12-13,15H,11,14H2,1H3,(H,27,29)(H2,23,24,25)
InChIKeyLHEZARLYUFCABD-UHFFFAOYSA-N
MW498.52 g/mol
LogP2.00
Rot. Bonds10

About 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate

1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate (PubChem CID 87366317) has the molecular formula C22H22N6O6S and a molecular weight of 498.52 g/mol. Its IUPAC name is 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate.

Molecular Properties

Compound Name1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate
PubChem CID87366317
Molecular FormulaC22H22N6O6S
Molecular Weight498.52 g/mol
Exact Mass498.13
IUPAC Name1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate
SMILESCC(OCn1cnc2c(N)ncnc21)OS(=O)(=O)NC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C22H22N6O6S/c1-15(33-14-28-13-26-19-20(23)24-12-25-21(19)28)34-35(30,31)27-22(29)17-9-5-6-10-18(17)32-11-16-7-3-2-4-8-16/h2-10,12-13,15H,11,14H2,1H3,(H,27,29)(H2,23,24,25)
InChIKeyLHEZARLYUFCABD-UHFFFAOYSA-N
XLogP2.00
TPSA160.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine
CID 68910617
[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
CID 70449513
benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134490297
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134409236
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
CID 139431339
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
2-phenylmethoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 135104972
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 90213545
9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 118491199
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024

Frequently Asked Questions

What is the IUPAC name of 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate?
The IUPAC name of 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate (CID 87366317) is 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate.
What is the SMILES notation for 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate?
The canonical SMILES for 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate is CC(OCn1cnc2c(N)ncnc21)OS(=O)(=O)NC(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate?
The InChIKey is LHEZARLYUFCABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O6S/c1-15(33-14-28-13-26-19-20(23)24-12-25-21(19)28)34-35(30,31)27-22(29)17-9-5-6-10-18(17)32-11-16-7-3-2-4-8-16/h2-10,12-13,15H,11,14H2,1H3,(H,27,29)(H2,23,24,25).
What are the key properties of 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate?
1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate has a molecular weight of 498.52 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate is sourced from PubChem (CID 87366317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).