methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C22H28N3O10P — CID 66688126

IUPACmethyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]2(CCO2)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H28N3O10P/c1-21(2,19(28)31-3)24-36(30,35-14-7-5-4-6-8-14)33-13-15-17(27)22(10-12-32-22)18(34-15)25-11-9-16(26)23-20(25)29/h4-9,11,15,17-18,27H,10,12-13H2,1-3H3,(H,24,30)(H,23,26,29)/t15-,17-,18-,22-,36?/m1/s1
InChIKeyGEOSVHQVGZIMFB-IHCGESCNSA-N
MW525.45 g/mol
LogP0.70
Rot. Bonds9

About methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 66688126) has the molecular formula C22H28N3O10P and a molecular weight of 525.45 g/mol. Its IUPAC name is methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID66688126
Molecular FormulaC22H28N3O10P
Molecular Weight525.45 g/mol
Exact Mass525.15
IUPAC Namemethyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]2(CCO2)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H28N3O10P/c1-21(2,19(28)31-3)24-36(30,35-14-7-5-4-6-8-14)33-13-15-17(27)22(10-12-32-22)18(34-15)25-11-9-16(26)23-20(25)29/h4-9,11,15,17-18,27H,10,12-13H2,1-3H3,(H,24,30)(H,23,26,29)/t15-,17-,18-,22-,36?/m1/s1
InChIKeyGEOSVHQVGZIMFB-IHCGESCNSA-N
XLogP0.70
TPSA167.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

CID 146815025
CID 146815025
1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 159030119
ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90972494
(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 126618152
propan-2-yl (2R)-2-[[[(2R,3R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119528
propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118126155
1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 123785610
bis(propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
CID 159985896
propan-2-yl (2R)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118918760
propan-2-yl 2-[[[(3R,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 130312959
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152845633
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59585155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 66688126) is methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]2(CCO2)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is GEOSVHQVGZIMFB-IHCGESCNSA-N. The full InChI is InChI=1S/C22H28N3O10P/c1-21(2,19(28)31-3)24-36(30,35-14-7-5-4-6-8-14)33-13-15-17(27)22(10-12-32-22)18(34-15)25-11-9-16(26)23-20(25)29/h4-9,11,15,17-18,27H,10,12-13H2,1-3H3,(H,24,30)(H,23,26,29)/t15-,17-,18-,22-,36?/m1/s1.
What are the key properties of methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 525.45 g/mol, XLogP of 0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 66688126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).