methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C53H57N4O22PS — CID 10534330

IUPACmethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESC=CCOP(=O)(OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)S[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C53H57N4O22PS/c1-8-26-71-80(68,81-53(51(66)69-7)27-38(73-32(4)60)42(54-30(2)58)45(79-53)43(75-34(6)62)39(74-33(5)61)28-70-31(3)59)72-29-40-44(77-49(64)36-20-14-10-15-21-36)46(78-50(65)37-22-16-11-17-23-37)48(76-40)57-25-24-41(56-52(57)67)55-47(63)35-18-12-9-13-19-35/h8-25,38-40,42-46,48H,1,26-29H2,2-7H3,(H,54,58)(H,55,56,63,67)/t38-,39+,40+,42+,43+,44+,45+,46+,48+,53+,80?/m0/s1
InChIKeyQLZUJOFTVYYGRB-WFCOYNRMSA-N
MW1165.09 g/mol
LogP4.43
Rot. Bonds24

About methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 10534330) has the molecular formula C53H57N4O22PS and a molecular weight of 1165.09 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID10534330
Molecular FormulaC53H57N4O22PS
Molecular Weight1165.09 g/mol
Exact Mass1164.29
IUPAC Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESC=CCOP(=O)(OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)S[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C53H57N4O22PS/c1-8-26-71-80(68,81-53(51(66)69-7)27-38(73-32(4)60)42(54-30(2)58)45(79-53)43(75-34(6)62)39(74-33(5)61)28-70-31(3)59)72-29-40-44(77-49(64)36-20-14-10-15-21-36)46(78-50(65)37-22-16-11-17-23-37)48(76-40)57-25-24-41(56-52(57)67)55-47(63)35-18-12-9-13-19-35/h8-25,38-40,42-46,48H,1,26-29H2,2-7H3,(H,54,58)(H,55,56,63,67)/t38-,39+,40+,42+,43+,44+,45+,46+,48+,53+,80?/m0/s1
InChIKeyQLZUJOFTVYYGRB-WFCOYNRMSA-N
XLogP4.43
TPSA331.18 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.09
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 10534330) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is C=CCOP(=O)(OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)S[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is QLZUJOFTVYYGRB-WFCOYNRMSA-N. The full InChI is InChI=1S/C53H57N4O22PS/c1-8-26-71-80(68,81-53(51(66)69-7)27-38(73-32(4)60)42(54-30(2)58)45(79-53)43(75-34(6)62)39(74-33(5)61)28-70-31(3)59)72-29-40-44(77-49(64)36-20-14-10-15-21-36)46(78-50(65)37-22-16-11-17-23-37)48(76-40)57-25-24-41(56-52(57)67)55-47(63)35-18-12-9-13-19-35/h8-25,38-40,42-46,48H,1,26-29H2,2-7H3,(H,54,58)(H,55,56,63,67)/t38-,39+,40+,42+,43+,44+,45+,46+,48+,53+,80?/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1165.09 g/mol, XLogP of 4.43, 24 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10534330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).