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

C31H38ClN7O8PS+ — CID 153117973

IUPAC2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
SMILESCSCCOP(=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/C31H37ClN7O8PS/c1-49-15-14-45-48(43,35-11-10-19-16-34-23-5-3-2-4-22(19)23)46-17-24-26(40)27(41)30(47-24)39-18-38(25-28(39)36-31(33)37-29(25)42)12-13-44-21-8-6-20(32)7-9-21/h2-9,16,18,24,26-27,30,34,40-41H,10-15,17H2,1H3,(H3-,33,35,36,37,42,43)/p+1/t24-,26?,27+,30-,48?/m1/s1
InChIKeyVUGZELYIYNDPAS-FIUYASJJSA-O
MW735.18 g/mol
LogP2.76
Rot. Bonds16

About 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(2-methylsulfanylethoxy)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]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one (PubChem CID 153117973) has the molecular formula C31H38ClN7O8PS+ and a molecular weight of 735.18 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]-(2-methylsulfanylethoxy)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]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
PubChem CID153117973
Molecular FormulaC31H38ClN7O8PS+
Molecular Weight735.18 g/mol
Exact Mass734.19
IUPAC Name2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
SMILESCSCCOP(=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/C31H37ClN7O8PS/c1-49-15-14-45-48(43,35-11-10-19-16-34-23-5-3-2-4-22(19)23)46-17-24-26(40)27(41)30(47-24)39-18-38(25-28(39)36-31(33)37-29(25)42)12-13-44-21-8-6-20(32)7-9-21/h2-9,16,18,24,26-27,30,34,40-41H,10-15,17H2,1H3,(H3-,33,35,36,37,42,43)/p+1/t24-,26?,27+,30-,48?/m1/s1
InChIKeyVUGZELYIYNDPAS-FIUYASJJSA-O
XLogP2.76
TPSA202.85 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.18
LogP ≤ 52.76
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]-(2-methylsulfanylethoxy)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]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one (CID 153117973) is 2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(2-methylsulfanylethoxy)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]-(2-methylsulfanylethoxy)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]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one is CSCCOP(=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]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one?
The InChIKey is VUGZELYIYNDPAS-FIUYASJJSA-O. The full InChI is InChI=1S/C31H37ClN7O8PS/c1-49-15-14-45-48(43,35-11-10-19-16-34-23-5-3-2-4-22(19)23)46-17-24-26(40)27(41)30(47-24)39-18-38(25-28(39)36-31(33)37-29(25)42)12-13-44-21-8-6-20(32)7-9-21/h2-9,16,18,24,26-27,30,34,40-41H,10-15,17H2,1H3,(H3-,33,35,36,37,42,43)/p+1/t24-,26?,27+,30-,48?/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]-(2-methylsulfanylethoxy)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]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one has a molecular weight of 735.18 g/mol, XLogP of 2.76, 16 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]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one is sourced from PubChem (CID 153117973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).