(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate

C42H39Cl2N4O9P — CID 101087180

IUPAC(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OCCc2cnccn2)Oc2cc(Cl)ccc2Cl)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H39Cl2N4O9P/c1-28-26-48(41(50)47-40(28)49)39-24-37(57-58(51,54-22-19-33-25-45-20-21-46-33)56-36-23-32(43)15-18-35(36)44)38(55-39)27-53-42(29-9-5-3-6-10-29,30-11-7-4-8-12-30)31-13-16-34(52-2)17-14-31/h3-18,20-21,23,25-26,37-39H,19,22,24,27H2,1-2H3,(H,47,49,50)/t37-,38+,39+,58?/m0/s1
InChIKeyRMEJSUVBYMGJRB-CNGLVTPWSA-N
MW845.67 g/mol
LogP8.08
Rot. Bonds16

About (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate

(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate (PubChem CID 101087180) has the molecular formula C42H39Cl2N4O9P and a molecular weight of 845.67 g/mol. Its IUPAC name is (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate
PubChem CID101087180
Molecular FormulaC42H39Cl2N4O9P
Molecular Weight845.67 g/mol
Exact Mass844.18
IUPAC Name(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OCCc2cnccn2)Oc2cc(Cl)ccc2Cl)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H39Cl2N4O9P/c1-28-26-48(41(50)47-40(28)49)39-24-37(57-58(51,54-22-19-33-25-45-20-21-46-33)56-36-23-32(43)15-18-35(36)44)38(55-39)27-53-42(29-9-5-3-6-10-29,30-11-7-4-8-12-30)31-13-16-34(52-2)17-14-31/h3-18,20-21,23,25-26,37-39H,19,22,24,27H2,1-2H3,(H,47,49,50)/t37-,38+,39+,58?/m0/s1
InChIKeyRMEJSUVBYMGJRB-CNGLVTPWSA-N
XLogP8.08
TPSA153.09 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.67
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethyl phosphate
CID 101087179
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (3,4-dichlorophenyl) hydrogen phosphate
CID 11768100
[(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
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate;N,N-diethylethanamine
CID 90684435
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
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-pyridin-3-ylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102463345
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinoselenoyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10866145
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
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
1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10818462
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10909140
[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

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate?
The IUPAC name of (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate (CID 101087180) is (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate.
What is the SMILES notation for (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate?
The canonical SMILES for (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OCCc2cnccn2)Oc2cc(Cl)ccc2Cl)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate?
The InChIKey is RMEJSUVBYMGJRB-CNGLVTPWSA-N. The full InChI is InChI=1S/C42H39Cl2N4O9P/c1-28-26-48(41(50)47-40(28)49)39-24-37(57-58(51,54-22-19-33-25-45-20-21-46-33)56-36-23-32(43)15-18-35(36)44)38(55-39)27-53-42(29-9-5-3-6-10-29,30-11-7-4-8-12-30)31-13-16-34(52-2)17-14-31/h3-18,20-21,23,25-26,37-39H,19,22,24,27H2,1-2H3,(H,47,49,50)/t37-,38+,39+,58?/m0/s1.
What are the key properties of (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate?
(2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate has a molecular weight of 845.67 g/mol, XLogP of 8.08, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) [(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-pyrazin-2-ylethyl phosphate is sourced from PubChem (CID 101087180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).