[4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate

C39H52N2O14P2 — CID 122183298

IUPAC[4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCC)cc2)OP(=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1
InChIInChI=1S/C39H52N2O14P2/c1-4-6-8-9-10-11-12-14-37(43)54-33-21-17-31(18-22-33)27-51-57(48,50-26-30-15-19-32(20-16-30)53-36(42)13-7-5-2)55-56(46,47)49-28-34-23-24-35(52-34)41-25-29(3)38(44)40-39(41)45/h15-25,34-35H,4-14,26-28H2,1-3H3,(H,46,47)(H,40,44,45)/t34-,35+,57?/m0/s1
InChIKeyUHJVTAWHDQKHLY-ROTHSTFNSA-N
MW834.79 g/mol
LogP8.12
Rot. Bonds25

About [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate

[4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate (PubChem CID 122183298) has the molecular formula C39H52N2O14P2 and a molecular weight of 834.79 g/mol. Its IUPAC name is [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate.

Molecular Properties

Compound Name[4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate
PubChem CID122183298
Molecular FormulaC39H52N2O14P2
Molecular Weight834.79 g/mol
Exact Mass834.29
IUPAC Name[4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCC)cc2)OP(=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1
InChIInChI=1S/C39H52N2O14P2/c1-4-6-8-9-10-11-12-14-37(43)54-33-21-17-31(18-22-33)27-51-57(48,50-26-30-15-19-32(20-16-30)53-36(42)13-7-5-2)55-56(46,47)49-28-34-23-24-35(52-34)41-25-29(3)38(44)40-39(41)45/h15-25,34-35H,4-14,26-28H2,1-3H3,(H,46,47)(H,40,44,45)/t34-,35+,57?/m0/s1
InChIKeyUHJVTAWHDQKHLY-ROTHSTFNSA-N
XLogP8.12
TPSA207.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.79
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate?
The IUPAC name of [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate (CID 122183298) is [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate.
What is the SMILES notation for [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate?
The canonical SMILES for [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCC)cc2)OP(=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1.
What is the InChIKey of [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate?
The InChIKey is UHJVTAWHDQKHLY-ROTHSTFNSA-N. The full InChI is InChI=1S/C39H52N2O14P2/c1-4-6-8-9-10-11-12-14-37(43)54-33-21-17-31(18-22-33)27-51-57(48,50-26-30-15-19-32(20-16-30)53-36(42)13-7-5-2)55-56(46,47)49-28-34-23-24-35(52-34)41-25-29(3)38(44)40-39(41)45/h15-25,34-35H,4-14,26-28H2,1-3H3,(H,46,47)(H,40,44,45)/t34-,35+,57?/m0/s1.
What are the key properties of [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate?
[4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate has a molecular weight of 834.79 g/mol, XLogP of 8.12, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate is sourced from PubChem (CID 122183298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).