[[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H21N2O12P3 — CID 165157476

IUPAC[[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](C)C2O)C(=C)N1
InChIInChI=1S/C12H21N2O12P3/c1-7-4-5-14(9(3)13-7)12-11(15)8(2)10(24-12)6-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-5,8,10-13,15H,1,3,6H2,2H3,(H,19,20)(H,21,22)(H2,16,17,18)/t8-,10+,11?,12+/m0/s1
InChIKeyRUDOPUICSQTJSA-QAPQIBMHSA-N
MW478.22 g/mol
LogP0.46
Rot. Bonds8

About [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 165157476) has the molecular formula C12H21N2O12P3 and a molecular weight of 478.22 g/mol. Its IUPAC name is [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID165157476
Molecular FormulaC12H21N2O12P3
Molecular Weight478.22 g/mol
Exact Mass478.03
IUPAC Name[[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](C)C2O)C(=C)N1
InChIInChI=1S/C12H21N2O12P3/c1-7-4-5-14(9(3)13-7)12-11(15)8(2)10(24-12)6-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-5,8,10-13,15H,1,3,6H2,2H3,(H,19,20)(H,21,22)(H2,16,17,18)/t8-,10+,11?,12+/m0/s1
InChIKeyRUDOPUICSQTJSA-QAPQIBMHSA-N
XLogP0.46
TPSA204.55 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.22
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[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)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157383
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate
CID 91393136
[(2R,3S,4R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 90224439
[[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 88956585
[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157447
[hydroxy-[[4-hydroxy-3-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 123772992
[(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 58937771
[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157482
[hydroxy-[[(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121428058
[hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 174003599
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 45052296

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 165157476) is [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](C)C2O)C(=C)N1.
What is the InChIKey of [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RUDOPUICSQTJSA-QAPQIBMHSA-N. The full InChI is InChI=1S/C12H21N2O12P3/c1-7-4-5-14(9(3)13-7)12-11(15)8(2)10(24-12)6-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-5,8,10-13,15H,1,3,6H2,2H3,(H,19,20)(H,21,22)(H2,16,17,18)/t8-,10+,11?,12+/m0/s1.
What are the key properties of [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 478.22 g/mol, XLogP of 0.46, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 165157476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).