O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine)

C107H133Cl2N16O21PS4 — CID 158292870

IUPACO-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine)
SMILESC.C.CC(C)N(C(C)C)P(Cl)OCCC#N.CN1CCOCC1.CN1CCOCC1.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](OC(=S)N3CCS(=O)(=O)CC3)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1OC(=S)N1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C43H42N6O9S2.C22H24N6O7S2.C21H19ClO2.C9H18ClN2OP.2C5H11NO.2CH4/c1-54-32-17-13-30(14-18-32)43(29-11-7-4-8-12-29,31-15-19-33(55-2)20-16-31)56-25-34-36(50)37(58-42(59)48-21-23-60(52,53)24-22-48)41(57-34)49-27-46-35-38(44-26-45-39(35)49)47-40(51)28-9-5-3-6-10-28;29-10-14-16(30)17(35-22(36)27-6-8-37(32,33)9-7-27)21(34-14)28-12-25-15-18(23-11-24-19(15)28)26-20(31)13-4-2-1-3-5-13;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-8(2)12(9(3)4)14(10)13-7-5-6-11;2*1-6-2-4-7-5-3-6;;/h3-20,26-27,34,36-37,41,50H,21-25H2,1-2H3,(H,44,45,47,51);1-5,11-12,14,16-17,21,29-30H,6-10H2,(H,23,24,26,31);3-15H,1-2H3;8-9H,5,7H2,1-4H3;2*2-5H2,1H3;2*1H4/t34-,36?,37+,41-;14-,16?,17+,21-;;;;;;/m11....../s1
InChIKeyGLOKYHDEYWDXOJ-ZRJBTYHXSA-N
MW2209.48 g/mol
LogP14.40
Rot. Bonds28

About O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine)

O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine) (PubChem CID 158292870) has the molecular formula C107H133Cl2N16O21PS4 and a molecular weight of 2209.48 g/mol. Its IUPAC name is O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine).

Molecular Properties

Compound NameO-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine)
PubChem CID158292870
Molecular FormulaC107H133Cl2N16O21PS4
Molecular Weight2209.48 g/mol
Exact Mass2206.78
IUPAC NameO-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine)
SMILESC.C.CC(C)N(C(C)C)P(Cl)OCCC#N.CN1CCOCC1.CN1CCOCC1.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](OC(=S)N3CCS(=O)(=O)CC3)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1OC(=S)N1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C43H42N6O9S2.C22H24N6O7S2.C21H19ClO2.C9H18ClN2OP.2C5H11NO.2CH4/c1-54-32-17-13-30(14-18-32)43(29-11-7-4-8-12-29,31-15-19-33(55-2)20-16-31)56-25-34-36(50)37(58-42(59)48-21-23-60(52,53)24-22-48)41(57-34)49-27-46-35-38(44-26-45-39(35)49)47-40(51)28-9-5-3-6-10-28;29-10-14-16(30)17(35-22(36)27-6-8-37(32,33)9-7-27)21(34-14)28-12-25-15-18(23-11-24-19(15)28)26-20(31)13-4-2-1-3-5-13;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-8(2)12(9(3)4)14(10)13-7-5-6-11;2*1-6-2-4-7-5-3-6;;/h3-20,26-27,34,36-37,41,50H,21-25H2,1-2H3,(H,44,45,47,51);1-5,11-12,14,16-17,21,29-30H,6-10H2,(H,23,24,26,31);3-15H,1-2H3;8-9H,5,7H2,1-4H3;2*2-5H2,1H3;2*1H4/t34-,36?,37+,41-;14-,16?,17+,21-;;;;;;/m11....../s1
InChIKeyGLOKYHDEYWDXOJ-ZRJBTYHXSA-N
XLogP14.40
TPSA425.12 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds28
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002209.48
LogP ≤ 514.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine)?
The IUPAC name of O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine) (CID 158292870) is O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine).
What is the SMILES notation for O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine)?
The canonical SMILES for O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine) is C.C.CC(C)N(C(C)C)P(Cl)OCCC#N.CN1CCOCC1.CN1CCOCC1.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](OC(=S)N3CCS(=O)(=O)CC3)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1OC(=S)N1CCS(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine)?
The InChIKey is GLOKYHDEYWDXOJ-ZRJBTYHXSA-N. The full InChI is InChI=1S/C43H42N6O9S2.C22H24N6O7S2.C21H19ClO2.C9H18ClN2OP.2C5H11NO.2CH4/c1-54-32-17-13-30(14-18-32)43(29-11-7-4-8-12-29,31-15-19-33(55-2)20-16-31)56-25-34-36(50)37(58-42(59)48-21-23-60(52,53)24-22-48)41(57-34)49-27-46-35-38(44-26-45-39(35)49)47-40(51)28-9-5-3-6-10-28;29-10-14-16(30)17(35-22(36)27-6-8-37(32,33)9-7-27)21(34-14)28-12-25-15-18(23-11-24-19(15)28)26-20(31)13-4-2-1-3-5-13;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-8(2)12(9(3)4)14(10)13-7-5-6-11;2*1-6-2-4-7-5-3-6;;/h3-20,26-27,34,36-37,41,50H,21-25H2,1-2H3,(H,44,45,47,51);1-5,11-12,14,16-17,21,29-30H,6-10H2,(H,23,24,26,31);3-15H,1-2H3;8-9H,5,7H2,1-4H3;2*2-5H2,1H3;2*1H4/t34-,36?,37+,41-;14-,16?,17+,21-;;;;;;/m11....../s1.
What are the key properties of O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine)?
O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine) has a molecular weight of 2209.48 g/mol, XLogP of 14.40, 28 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;methane;bis(4-methylmorpholine) is sourced from PubChem (CID 158292870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).