[(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C27H39N2O11P — CID 122683331

IUPAC[(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCC=P(OCC)(OCC)[C@@H](O)[C@H](O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H39N2O11P/c1-6-37-41(8-3,38-7-2)26(33)19(30)20-21(40-25(32)18-12-10-9-11-13-18)22(36-15-14-35-5)24(39-20)29-16-17(4)23(31)28-27(29)34/h8-13,16,19-22,24,26,30,33H,6-7,14-15H2,1-5H3,(H,28,31,34)/t19-,20-,21-,22-,24-,26-/m1/s1
InChIKeyLKBWDTZWBRWRHU-ZLQOAXGPSA-N
MW598.59 g/mol
LogP1.42
Rot. Bonds14

About [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 122683331) has the molecular formula C27H39N2O11P and a molecular weight of 598.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID122683331
Molecular FormulaC27H39N2O11P
Molecular Weight598.59 g/mol
Exact Mass598.23
IUPAC Name[(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCC=P(OCC)(OCC)[C@@H](O)[C@H](O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H39N2O11P/c1-6-37-41(8-3,38-7-2)26(33)19(30)20-21(40-25(32)18-12-10-9-11-13-18)22(36-15-14-35-5)24(39-20)29-16-17(4)23(31)28-27(29)34/h8-13,16,19-22,24,26,30,33H,6-7,14-15H2,1-5H3,(H,28,31,34)/t19-,20-,21-,22-,24-,26-/m1/s1
InChIKeyLKBWDTZWBRWRHU-ZLQOAXGPSA-N
XLogP1.42
TPSA167.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate with MolForge

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Related Compounds

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CID 88889113
[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 173466834
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[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
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CID 11783400
2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid
CID 146384358
[(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate
CID 130346889
1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88941491
1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674
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4-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167597041

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 122683331) is [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is CC=P(OCC)(OCC)[C@@H](O)[C@H](O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is LKBWDTZWBRWRHU-ZLQOAXGPSA-N. The full InChI is InChI=1S/C27H39N2O11P/c1-6-37-41(8-3,38-7-2)26(33)19(30)20-21(40-25(32)18-12-10-9-11-13-18)22(36-15-14-35-5)24(39-20)29-16-17(4)23(31)28-27(29)34/h8-13,16,19-22,24,26,30,33H,6-7,14-15H2,1-5H3,(H,28,31,34)/t19-,20-,21-,22-,24-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 598.59 g/mol, XLogP of 1.42, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 122683331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).