[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H22N3O12P3 — CID 165157482

IUPAC[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1(C)C
InChIInChI=1S/C12H22N3O12P3/c1-7-14-9(13)4-5-15(7)11-12(2,3)10(16)8(25-11)6-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-5,8,10-11,16H,1,6H2,2-3H3,(H2,13,14)(H,20,21)(H,22,23)(H2,17,18,19)/t8-,10?,11-/m1/s1
InChIKeyAWWIDADMOOCNLB-OZVHHXTHSA-N
MW493.24 g/mol
LogP0.10
Rot. Bonds8

About [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 165157482) has the molecular formula C12H22N3O12P3 and a molecular weight of 493.24 g/mol. Its IUPAC name is [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID165157482
Molecular FormulaC12H22N3O12P3
Molecular Weight493.24 g/mol
Exact Mass493.04
IUPAC Name[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1(C)C
InChIInChI=1S/C12H22N3O12P3/c1-7-14-9(13)4-5-15(7)11-12(2,3)10(16)8(25-11)6-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-5,8,10-11,16H,1,6H2,2-3H3,(H2,13,14)(H,20,21)(H,22,23)(H2,17,18,19)/t8-,10?,11-/m1/s1
InChIKeyAWWIDADMOOCNLB-OZVHHXTHSA-N
XLogP0.10
TPSA230.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500493.24
LogP ≤ 50.10
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,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121430179
[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118013005
[[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158369466
S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate
CID 90397417
[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90339294
[[(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
(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 174069397
[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-3,4-dihydroxy-2,4-dimethyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159592247
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
[[(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,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate
CID 174097508
[[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157476

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 165157482) is [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1(C)C.
What is the InChIKey of [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is AWWIDADMOOCNLB-OZVHHXTHSA-N. The full InChI is InChI=1S/C12H22N3O12P3/c1-7-14-9(13)4-5-15(7)11-12(2,3)10(16)8(25-11)6-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-5,8,10-11,16H,1,6H2,2-3H3,(H2,13,14)(H,20,21)(H,22,23)(H2,17,18,19)/t8-,10?,11-/m1/s1.
What are the key properties of [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 493.24 g/mol, XLogP of 0.10, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 165157482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).