S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)

C95H106BrCl3N20O25P4S4 — CID 159170825

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
SMILESCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.COc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H29ClN5O7PS.2C25H27ClN5O6PS.C19H23BrN5O6PS/c1-17-6-7-19(13-21(17)36-2)25(34)41-11-10-38-40(35,39-14-18-4-3-5-20(27)12-18)16-37-9-8-32-15-29-22-23(32)30-26(28)31-24(22)33;2*1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-13(26)33-8-7-30-32(28,31-10-14-3-2-4-15(20)9-14)12-29-6-5-25-11-22-16-17(25)23-19(21)24-18(16)27/h3-7,12-13,15H,8-11,14,16H2,1-2H3,(H3,28,30,31,33);2*2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);2-4,9,11H,5-8,10,12H2,1H3,(H3,21,23,24,27)
InChIKeyKLQXNQSQSAYTEY-UHFFFAOYSA-N
MW2366.43 g/mol
LogP17.07
Rot. Bonds52

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) (PubChem CID 159170825) has the molecular formula C95H106BrCl3N20O25P4S4 and a molecular weight of 2366.43 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate).

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
PubChem CID159170825
Molecular FormulaC95H106BrCl3N20O25P4S4
Molecular Weight2366.43 g/mol
Exact Mass2362.37
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
SMILESCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.COc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H29ClN5O7PS.2C25H27ClN5O6PS.C19H23BrN5O6PS/c1-17-6-7-19(13-21(17)36-2)25(34)41-11-10-38-40(35,39-14-18-4-3-5-20(27)12-18)16-37-9-8-32-15-29-22-23(32)30-26(28)31-24(22)33;2*1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-13(26)33-8-7-30-32(28,31-10-14-3-2-4-15(20)9-14)12-29-6-5-25-11-22-16-17(25)23-19(21)24-18(16)27/h3-7,12-13,15H,8-11,14,16H2,1-2H3,(H3,28,30,31,33);2*2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);2-4,9,11H,5-8,10,12H2,1H3,(H3,21,23,24,27)
InChIKeyKLQXNQSQSAYTEY-UHFFFAOYSA-N
XLogP17.07
TPSA614.91 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds52
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002366.43
LogP ≤ 517.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) (CID 159170825) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate).
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) is CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.COc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?
The InChIKey is KLQXNQSQSAYTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN5O7PS.2C25H27ClN5O6PS.C19H23BrN5O6PS/c1-17-6-7-19(13-21(17)36-2)25(34)41-11-10-38-40(35,39-14-18-4-3-5-20(27)12-18)16-37-9-8-32-15-29-22-23(32)30-26(28)31-24(22)33;2*1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-13(26)33-8-7-30-32(28,31-10-14-3-2-4-15(20)9-14)12-29-6-5-25-11-22-16-17(25)23-19(21)24-18(16)27/h3-7,12-13,15H,8-11,14,16H2,1-2H3,(H3,28,30,31,33);2*2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);2-4,9,11H,5-8,10,12H2,1H3,(H3,21,23,24,27).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) has a molecular weight of 2366.43 g/mol, XLogP of 17.07, 52 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) is sourced from PubChem (CID 159170825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).