1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

C48H60BrN4O14PS2Si — CID 178136798

IUPAC1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(O)(=S)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)n(COCc4ccccc4)c3=O)O[C@@H]2CSc2ccc(Br)cc2)O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C48H60BrN4O14PS2Si/c1-48(2,3)71(6,7)67-41-36(64-45(43(41)60-5)51-25-23-39(55)53(47(51)57)31-62-27-33-16-12-9-13-17-33)28-63-68(58,69)66-40-37(29-70-35-20-18-34(49)19-21-35)65-44(42(40)59-4)50-24-22-38(54)52(46(50)56)30-61-26-32-14-10-8-11-15-32/h8-25,36-37,40-45H,26-31H2,1-7H3,(H,58,69)/t36-,37-,40-,41-,42-,43-,44-,45-,68?/m1/s1
InChIKeyJMJFNIRPVVBQLV-NGZGPPNNSA-N
MW1120.12 g/mol
LogP6.77
Rot. Bonds22

About 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 178136798) has the molecular formula C48H60BrN4O14PS2Si and a molecular weight of 1120.12 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID178136798
Molecular FormulaC48H60BrN4O14PS2Si
Molecular Weight1120.12 g/mol
Exact Mass1118.22
IUPAC Name1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(O)(=S)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)n(COCc4ccccc4)c3=O)O[C@@H]2CSc2ccc(Br)cc2)O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C48H60BrN4O14PS2Si/c1-48(2,3)71(6,7)67-41-36(64-45(43(41)60-5)51-25-23-39(55)53(47(51)57)31-62-27-33-16-12-9-13-17-33)28-63-68(58,69)66-40-37(29-70-35-20-18-34(49)19-21-35)65-44(42(40)59-4)50-24-22-38(54)52(46(50)56)30-61-26-32-14-10-8-11-15-32/h8-25,36-37,40-45H,26-31H2,1-7H3,(H,58,69)/t36-,37-,40-,41-,42-,43-,44-,45-,68?/m1/s1
InChIKeyJMJFNIRPVVBQLV-NGZGPPNNSA-N
XLogP6.77
TPSA191.30 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.12
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
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CID 10649581
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1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 172584759
[(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate
CID 167378765
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243543
tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate
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1-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 100942223
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione
CID 100945997
tert-butyl (2S,3S)-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-(chloromethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 135033531

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 178136798) is 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(O)(=S)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)n(COCc4ccccc4)c3=O)O[C@@H]2CSc2ccc(Br)cc2)O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is JMJFNIRPVVBQLV-NGZGPPNNSA-N. The full InChI is InChI=1S/C48H60BrN4O14PS2Si/c1-48(2,3)71(6,7)67-41-36(64-45(43(41)60-5)51-25-23-39(55)53(47(51)57)31-62-27-33-16-12-9-13-17-33)28-63-68(58,69)66-40-37(29-70-35-20-18-34(49)19-21-35)65-44(42(40)59-4)50-24-22-38(54)52(46(50)56)30-61-26-32-14-10-8-11-15-32/h8-25,36-37,40-45H,26-31H2,1-7H3,(H,58,69)/t36-,37-,40-,41-,42-,43-,44-,45-,68?/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 1120.12 g/mol, XLogP of 6.77, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 178136798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).