propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32N3O10P — CID 163835196

IUPACpropan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@]12CC3(O)C1C(O[C@@H]3C)[C@H](n1ccc(=O)[nH]c1=O)O2)Oc1ccccc1
InChIInChI=1S/C25H32N3O10P/c1-14(2)35-22(30)15(3)27-39(33,38-17-8-6-5-7-9-17)34-13-24-12-25(32)16(4)36-19(20(24)25)21(37-24)28-11-10-18(29)26-23(28)31/h5-11,14-16,19-21,32H,12-13H2,1-4H3,(H,27,33)(H,26,29,31)/t15-,16+,19?,20?,21+,24+,25?,39-/m0/s1
InChIKeyPXSPXKNBCJGFFS-CTLVCROUSA-N
MW565.52 g/mol
LogP1.48
Rot. Bonds10

About propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163835196) has the molecular formula C25H32N3O10P and a molecular weight of 565.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID163835196
Molecular FormulaC25H32N3O10P
Molecular Weight565.52 g/mol
Exact Mass565.18
IUPAC Namepropan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@]12CC3(O)C1C(O[C@@H]3C)[C@H](n1ccc(=O)[nH]c1=O)O2)Oc1ccccc1
InChIInChI=1S/C25H32N3O10P/c1-14(2)35-22(30)15(3)27-39(33,38-17-8-6-5-7-9-17)34-13-24-12-25(32)16(4)36-19(20(24)25)21(37-24)28-11-10-18(29)26-23(28)31/h5-11,14-16,19-21,32H,12-13H2,1-4H3,(H,27,33)(H,26,29,31)/t15-,16+,19?,20?,21+,24+,25?,39-/m0/s1
InChIKeyPXSPXKNBCJGFFS-CTLVCROUSA-N
XLogP1.48
TPSA167.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 175709483
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90401125
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CID 123240346
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90445091
propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122453608
propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123545863
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91145411
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123860984
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
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CID 123446782
propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155013533
propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142303945

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163835196) is propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@]12CC3(O)C1C(O[C@@H]3C)[C@H](n1ccc(=O)[nH]c1=O)O2)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is PXSPXKNBCJGFFS-CTLVCROUSA-N. The full InChI is InChI=1S/C25H32N3O10P/c1-14(2)35-22(30)15(3)27-39(33,38-17-8-6-5-7-9-17)34-13-24-12-25(32)16(4)36-19(20(24)25)21(37-24)28-11-10-18(29)26-23(28)31/h5-11,14-16,19-21,32H,12-13H2,1-4H3,(H,27,33)(H,26,29,31)/t15-,16+,19?,20?,21+,24+,25?,39-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 565.52 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(3S,5R,8R)-5-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-8-methyl-4,7-dioxatricyclo[4.2.1.03,9]nonan-3-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163835196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).