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

C27H37ClN6O8S — CID 162644002

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H37ClN6O8S/c28-18-10-9-11-19(14-18)40-13-8-6-4-2-1-3-5-7-12-21(35)33-43(38,39)41-15-20-23(36)24(37)27(42-20)34-17-32-22-25(29)30-16-31-26(22)34/h9-11,14,16-17,20,23-24,27,36-37H,1-8,12-13,15H2,(H,33,35)(H2,29,30,31)/t20-,23-,24-,27-/m1/s1
InChIKeyHCNVNKQSYOYDSV-ZCIWVVNKSA-N
MW641.15 g/mol
LogP2.65
Rot. Bonds17

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

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate (PubChem CID 162644002) has the molecular formula C27H37ClN6O8S and a molecular weight of 641.15 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate
PubChem CID162644002
Molecular FormulaC27H37ClN6O8S
Molecular Weight641.15 g/mol
Exact Mass640.21
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H37ClN6O8S/c28-18-10-9-11-19(14-18)40-13-8-6-4-2-1-3-5-7-12-21(35)33-43(38,39)41-15-20-23(36)24(37)27(42-20)34-17-32-22-25(29)30-16-31-26(22)34/h9-11,14,16-17,20,23-24,27,36-37H,1-8,12-13,15H2,(H,33,35)(H2,29,30,31)/t20-,23-,24-,27-/m1/s1
InChIKeyHCNVNKQSYOYDSV-ZCIWVVNKSA-N
XLogP2.65
TPSA201.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.15
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl 10-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-10-oxodecanoate
CID 162674110
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
CID 25113194
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate
CID 166606598
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
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-chloropyridine-3-carbonyl)sulfamate
CID 25047725
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(3S)-3-amino-3-(2-bromophenyl)propanoyl]sulfamate
CID 171393607
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate
CID 130383145
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid
CID 164817715
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2R)-2-methylundecanoyl]sulfamate
CID 162670847
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate
CID 155526371

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-(3-chlorophenoxy)undecanoyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate (CID 162644002) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc(Cl)c2)[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-(3-chlorophenoxy)undecanoyl]sulfamate?
The InChIKey is HCNVNKQSYOYDSV-ZCIWVVNKSA-N. The full InChI is InChI=1S/C27H37ClN6O8S/c28-18-10-9-11-19(14-18)40-13-8-6-4-2-1-3-5-7-12-21(35)33-43(38,39)41-15-20-23(36)24(37)27(42-20)34-17-32-22-25(29)30-16-31-26(22)34/h9-11,14,16-17,20,23-24,27,36-37H,1-8,12-13,15H2,(H,33,35)(H2,29,30,31)/t20-,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-(3-chlorophenoxy)undecanoyl]sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate has a molecular weight of 641.15 g/mol, XLogP of 2.65, 17 rotatable bonds, 4 hydrogen bond donors, and 13 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-(3-chlorophenoxy)undecanoyl]sulfamate is sourced from PubChem (CID 162644002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).