[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate

C27H40N6O7S — CID 162672877

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCCCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H40N6O7S/c28-25-22-26(30-18-29-25)33(19-31-22)27-24(35)23(34)21(40-27)17-39-41(36,37)32-15-11-6-4-2-1-3-5-7-12-16-38-20-13-9-8-10-14-20/h8-10,13-14,18-19,21,23-24,27,32,34-35H,1-7,11-12,15-17H2,(H2,28,29,30)/t21-,23-,24-,27-/m1/s1
InChIKeyDOWWLAIXNKDBSW-VBHAUSMQSA-N
MW592.72 g/mol
LogP2.47
Rot. Bonds18

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate (PubChem CID 162672877) has the molecular formula C27H40N6O7S and a molecular weight of 592.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate
PubChem CID162672877
Molecular FormulaC27H40N6O7S
Molecular Weight592.72 g/mol
Exact Mass592.27
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCCCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H40N6O7S/c28-25-22-26(30-18-29-25)33(19-31-22)27-24(35)23(34)21(40-27)17-39-41(36,37)32-15-11-6-4-2-1-3-5-7-12-16-38-20-13-9-8-10-14-20/h8-10,13-14,18-19,21,23-24,27,32,34-35H,1-7,11-12,15-17H2,(H2,28,29,30)/t21-,23-,24-,27-/m1/s1
InChIKeyDOWWLAIXNKDBSW-VBHAUSMQSA-N
XLogP2.47
TPSA183.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate
CID 162644002
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid
CID 164817715
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate
CID 166606598
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
methyl 10-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-10-oxodecanoate
CID 162674110
3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid
CID 119081235
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
CID 25113194
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2R)-2-methylundecanoyl]sulfamate
CID 162670847

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate (CID 162672877) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCCCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate?
The InChIKey is DOWWLAIXNKDBSW-VBHAUSMQSA-N. The full InChI is InChI=1S/C27H40N6O7S/c28-25-22-26(30-18-29-25)33(19-31-22)27-24(35)23(34)21(40-27)17-39-41(36,37)32-15-11-6-4-2-1-3-5-7-12-16-38-20-13-9-8-10-14-20/h8-10,13-14,18-19,21,23-24,27,32,34-35H,1-7,11-12,15-17H2,(H2,28,29,30)/t21-,23-,24-,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate has a molecular weight of 592.72 g/mol, XLogP of 2.47, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate is sourced from PubChem (CID 162672877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).