2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one

C33H42ClN7O8PS+ — CID 153456852

IUPAC2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
SMILESCSCCCCOP(=O)(NCCc1c[nH]c2ccccc12)OC[C@H]1O[C@@H]([n+]2cn(CCOc3ccc(Cl)cc3)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O
InChIInChI=1S/C33H41ClN7O8PS/c1-51-17-5-4-15-47-50(45,37-13-12-21-18-36-25-7-3-2-6-24(21)25)48-19-26-28(42)29(43)32(49-26)41-20-40(27-30(41)38-33(35)39-31(27)44)14-16-46-23-10-8-22(34)9-11-23/h2-3,6-11,18,20,26,28-29,32,36,42-43H,4-5,12-17,19H2,1H3,(H3-,35,37,38,39,44,45)/p+1/t26-,28?,29+,32-,50?/m1/s1
InChIKeyYRKPNAMVZKOOSO-QIGUWSQKSA-O
MW763.23 g/mol
LogP3.54
Rot. Bonds18

About 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one

2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one (PubChem CID 153456852) has the molecular formula C33H42ClN7O8PS+ and a molecular weight of 763.23 g/mol. Its IUPAC name is 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
PubChem CID153456852
Molecular FormulaC33H42ClN7O8PS+
Molecular Weight763.23 g/mol
Exact Mass762.22
IUPAC Name2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
SMILESCSCCCCOP(=O)(NCCc1c[nH]c2ccccc12)OC[C@H]1O[C@@H]([n+]2cn(CCOc3ccc(Cl)cc3)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O
InChIInChI=1S/C33H41ClN7O8PS/c1-51-17-5-4-15-47-50(45,37-13-12-21-18-36-25-7-3-2-6-24(21)25)48-19-26-28(42)29(43)32(49-26)41-20-40(27-30(41)38-33(35)39-31(27)44)14-16-46-23-10-8-22(34)9-11-23/h2-3,6-11,18,20,26,28-29,32,36,42-43H,4-5,12-17,19H2,1H3,(H3-,35,37,38,39,44,45)/p+1/t26-,28?,29+,32-,50?/m1/s1
InChIKeyYRKPNAMVZKOOSO-QIGUWSQKSA-O
XLogP3.54
TPSA202.85 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.23
LogP ≤ 53.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one?
The IUPAC name of 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one (CID 153456852) is 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one.
What is the SMILES notation for 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one?
The canonical SMILES for 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one is CSCCCCOP(=O)(NCCc1c[nH]c2ccccc12)OC[C@H]1O[C@@H]([n+]2cn(CCOc3ccc(Cl)cc3)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O.
What is the InChIKey of 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one?
The InChIKey is YRKPNAMVZKOOSO-QIGUWSQKSA-O. The full InChI is InChI=1S/C33H41ClN7O8PS/c1-51-17-5-4-15-47-50(45,37-13-12-21-18-36-25-7-3-2-6-24(21)25)48-19-26-28(42)29(43)32(49-26)41-20-40(27-30(41)38-33(35)39-31(27)44)14-16-46-23-10-8-22(34)9-11-23/h2-3,6-11,18,20,26,28-29,32,36,42-43H,4-5,12-17,19H2,1H3,(H3-,35,37,38,39,44,45)/p+1/t26-,28?,29+,32-,50?/m1/s1.
What are the key properties of 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one?
2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one has a molecular weight of 763.23 g/mol, XLogP of 3.54, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one is sourced from PubChem (CID 153456852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).