1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C68H66N7O13PS3 — CID 23413272

IUPAC1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3Oc3c(S)cccc3S)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C68H66N7O13PS3/c1-42-37-74(66(77)72-65(42)76)59-35-53(87-62-57(90)17-12-18-58(62)91)56(86-59)39-84-89(78,92)88-54-36-60(85-55(54)38-83-68(46-15-10-7-11-16-46,47-23-31-51(81-4)32-24-47)48-25-33-52(82-5)34-26-48)75-41-71-61-63(69-40-70-64(61)75)73-67(43-13-8-6-9-14-43,44-19-27-49(79-2)28-20-44)45-21-29-50(80-3)30-22-45/h6-34,37,40-41,53-56,59-60,90-91H,35-36,38-39H2,1-5H3,(H,78,92)(H,69,70,73)(H,72,76,77)/t53-,54-,55+,56+,59+,60+,89?/m0/s1
InChIKeyMNNLGPCUXCBGQX-ZCIGAGHBSA-N
MW1316.49 g/mol
LogP11.35
Rot. Bonds24

About 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 23413272) has the molecular formula C68H66N7O13PS3 and a molecular weight of 1316.49 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID23413272
Molecular FormulaC68H66N7O13PS3
Molecular Weight1316.49 g/mol
Exact Mass1315.36
IUPAC Name1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3Oc3c(S)cccc3S)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C68H66N7O13PS3/c1-42-37-74(66(77)72-65(42)76)59-35-53(87-62-57(90)17-12-18-58(62)91)56(86-59)39-84-89(78,92)88-54-36-60(85-55(54)38-83-68(46-15-10-7-11-16-46,47-23-31-51(81-4)32-24-47)48-25-33-52(82-5)34-26-48)75-41-71-61-63(69-40-70-64(61)75)73-67(43-13-8-6-9-14-43,44-19-27-49(79-2)28-20-44)45-21-29-50(80-3)30-22-45/h6-34,37,40-41,53-56,59-60,90-91H,35-36,38-39H2,1-5H3,(H,78,92)(H,69,70,73)(H,72,76,77)/t53-,54-,55+,56+,59+,60+,89?/m0/s1
InChIKeyMNNLGPCUXCBGQX-ZCIGAGHBSA-N
XLogP11.35
TPSA223.02 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.49
LogP ≤ 511.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 101040279
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11274485
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 101476967
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 134885897
[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 3798769
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10909140
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 135442558
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate
CID 10898094
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10975060
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 16721538
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 137316168
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101452171

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 23413272) is 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(Nc2ncnc3c2ncn3[C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3Oc3c(S)cccc3S)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MNNLGPCUXCBGQX-ZCIGAGHBSA-N. The full InChI is InChI=1S/C68H66N7O13PS3/c1-42-37-74(66(77)72-65(42)76)59-35-53(87-62-57(90)17-12-18-58(62)91)56(86-59)39-84-89(78,92)88-54-36-60(85-55(54)38-83-68(46-15-10-7-11-16-46,47-23-31-51(81-4)32-24-47)48-25-33-52(82-5)34-26-48)75-41-71-61-63(69-40-70-64(61)75)73-67(43-13-8-6-9-14-43,44-19-27-49(79-2)28-20-44)45-21-29-50(80-3)30-22-45/h6-34,37,40-41,53-56,59-60,90-91H,35-36,38-39H2,1-5H3,(H,78,92)(H,69,70,73)(H,72,76,77)/t53-,54-,55+,56+,59+,60+,89?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1316.49 g/mol, XLogP of 11.35, 24 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 23413272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).