[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C20H29N2O14P3 — CID 59189521

IUPAC[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1NC(=O)C(COCc2c(C)cccc2C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C20H29N2O14P3/c1-12-5-4-6-13(2)16(12)10-32-9-15-8-22(14(3)21-20(15)24)19-7-17(23)18(34-19)11-33-38(28,29)36-39(30,31)35-37(25,26)27/h4-6,8,17-19,23H,3,7,9-11H2,1-2H3,(H,21,24)(H,28,29)(H,30,31)(H2,25,26,27)/t17-,18-,19-/m1/s1
InChIKeyCCDSHULKPRBEFA-GUDVDZBRSA-N
MW614.37 g/mol
LogP1.43
Rot. Bonds12

About [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 59189521) has the molecular formula C20H29N2O14P3 and a molecular weight of 614.37 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID59189521
Molecular FormulaC20H29N2O14P3
Molecular Weight614.37 g/mol
Exact Mass614.08
IUPAC Name[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1NC(=O)C(COCc2c(C)cccc2C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C20H29N2O14P3/c1-12-5-4-6-13(2)16(12)10-32-9-15-8-22(14(3)21-20(15)24)19-7-17(23)18(34-19)11-33-38(28,29)36-39(30,31)35-37(25,26)27/h4-6,8,17-19,23H,3,7,9-11H2,1-2H3,(H,21,24)(H,28,29)(H,30,31)(H2,25,26,27)/t17-,18-,19-/m1/s1
InChIKeyCCDSHULKPRBEFA-GUDVDZBRSA-N
XLogP1.43
TPSA230.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.37
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158319166
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[[(2R,3R,5R)-5-[4-amino-2-methylidene-5-[[(1S)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90954099
[[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 159079128
[[3,4-dihydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118476610
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 90828589
[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 59047282
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 44595941
[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87534386
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 59189521) is [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1NC(=O)C(COCc2c(C)cccc2C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CCDSHULKPRBEFA-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H29N2O14P3/c1-12-5-4-6-13(2)16(12)10-32-9-15-8-22(14(3)21-20(15)24)19-7-17(23)18(34-19)11-33-38(28,29)36-39(30,31)35-37(25,26)27/h4-6,8,17-19,23H,3,7,9-11H2,1-2H3,(H,21,24)(H,28,29)(H,30,31)(H2,25,26,27)/t17-,18-,19-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 614.37 g/mol, XLogP of 1.43, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 59189521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).