[(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C29H41N4O16P — CID 67767486

IUPAC[(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCCCCCOP(=O)(OC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)OC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C29H41N4O16P/c1-6-7-8-9-43-50(42,48-26(38)22-18(44-16(4)34)10-20(46-22)32-12-14(2)24(36)30-28(32)40)49-27(39)23-19(45-17(5)35)11-21(47-23)33-13-15(3)25(37)31-29(33)41/h12-13,18-23,26-27,38-39H,6-11H2,1-5H3,(H,30,36,40)(H,31,37,41)/t18-,19-,20+,21+,22-,23-,26?,27?,50?/m0/s1
InChIKeyKXKAMANMZODQMV-PBCSWPINSA-N
MW732.63 g/mol
LogP0.13
Rot. Bonds15

About [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 67767486) has the molecular formula C29H41N4O16P and a molecular weight of 732.63 g/mol. Its IUPAC name is [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID67767486
Molecular FormulaC29H41N4O16P
Molecular Weight732.63 g/mol
Exact Mass732.23
IUPAC Name[(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCCCCCOP(=O)(OC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)OC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C29H41N4O16P/c1-6-7-8-9-43-50(42,48-26(38)22-18(44-16(4)34)10-20(46-22)32-12-14(2)24(36)30-28(32)40)49-27(39)23-19(45-17(5)35)11-21(47-23)33-13-15(3)25(37)31-29(33)41/h12-13,18-23,26-27,38-39H,6-11H2,1-5H3,(H,30,36,40)(H,31,37,41)/t18-,19-,20+,21+,22-,23-,26?,27?,50?/m0/s1
InChIKeyKXKAMANMZODQMV-PBCSWPINSA-N
XLogP0.13
TPSA266.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.63
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 162358254
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 54606811
[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate
CID 162744337
[(2R,3S,5R)-2-[[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methylsulfanylphenoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 14603451
4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate
CID 176514018
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
CID 23256888

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 67767486) is [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CCCCCOP(=O)(OC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)OC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is KXKAMANMZODQMV-PBCSWPINSA-N. The full InChI is InChI=1S/C29H41N4O16P/c1-6-7-8-9-43-50(42,48-26(38)22-18(44-16(4)34)10-20(46-22)32-12-14(2)24(36)30-28(32)40)49-27(39)23-19(45-17(5)35)11-21(47-23)33-13-15(3)25(37)31-29(33)41/h12-13,18-23,26-27,38-39H,6-11H2,1-5H3,(H,30,36,40)(H,31,37,41)/t18-,19-,20+,21+,22-,23-,26?,27?,50?/m0/s1.
What are the key properties of [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 732.63 g/mol, XLogP of 0.13, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 67767486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).