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

C20H28NO15P3 — CID 158319166

IUPAC[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cccc(C)c1COCC1=CN([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)CC1=O
InChIInChI=1S/C20H28NO15P3/c1-12-4-3-5-13(2)15(12)10-32-9-14-8-21(19(24)6-16(14)22)20-7-17(23)18(34-20)11-33-38(28,29)36-39(30,31)35-37(25,26)27/h3-5,8,17-18,20,23H,6-7,9-11H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)/t17-,18-,20-/m1/s1
InChIKeyXJSSUWADZMIROM-QWFCFKBJSA-N
MW615.36 g/mol
LogP1.32
Rot. Bonds12

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

[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 158319166) has the molecular formula C20H28NO15P3 and a molecular weight of 615.36 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID158319166
Molecular FormulaC20H28NO15P3
Molecular Weight615.36 g/mol
Exact Mass615.07
IUPAC Name[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cccc(C)c1COCC1=CN([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)CC1=O
InChIInChI=1S/C20H28NO15P3/c1-12-4-3-5-13(2)15(12)10-32-9-14-8-21(19(24)6-16(14)22)20-7-17(23)18(34-20)11-33-38(28,29)36-39(30,31)35-37(25,26)27/h3-5,8,17-18,20,23H,6-7,9-11H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)/t17-,18-,20-/m1/s1
InChIKeyXJSSUWADZMIROM-QWFCFKBJSA-N
XLogP1.32
TPSA235.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.36
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(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
[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
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87534386
[[(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
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
CID 177488915
CID 177488915
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096
CID 11294879
CID 11294879

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(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) is [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cccc(C)c1COCC1=CN([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)CC1=O.
What is the InChIKey of [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is XJSSUWADZMIROM-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H28NO15P3/c1-12-4-3-5-13(2)15(12)10-32-9-14-8-21(19(24)6-16(14)22)20-7-17(23)18(34-20)11-33-38(28,29)36-39(30,31)35-37(25,26)27/h3-5,8,17-18,20,23H,6-7,9-11H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)/t17-,18-,20-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 615.36 g/mol, XLogP of 1.32, 12 rotatable bonds, 5 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]-2,4-dioxo-1-pyridinyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 158319166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).