[(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate

C22H29N2O9P — CID 142622656

IUPAC[(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate
SMILESCC[C@@H](OP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C1OCCO1
InChIInChI=1S/C22H29N2O9P/c1-3-18(21-28-11-12-29-21)33-34(27,32-16-7-5-4-6-8-16)30-14-17-13-15(2)20(31-17)24-10-9-19(25)23-22(24)26/h4-10,15,17-18,20-21H,3,11-14H2,1-2H3,(H,23,25,26)/t15-,17-,18+,20+,34?/m0/s1
InChIKeyYUPNKDWXXRWQTK-VKFZJWRXSA-N
MW496.45 g/mol
LogP2.83
Rot. Bonds10

About [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate

[(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate (PubChem CID 142622656) has the molecular formula C22H29N2O9P and a molecular weight of 496.45 g/mol. Its IUPAC name is [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate.

Molecular Properties

Compound Name[(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate
PubChem CID142622656
Molecular FormulaC22H29N2O9P
Molecular Weight496.45 g/mol
Exact Mass496.16
IUPAC Name[(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate
SMILESCC[C@@H](OP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C1OCCO1
InChIInChI=1S/C22H29N2O9P/c1-3-18(21-28-11-12-29-21)33-34(27,32-16-7-5-4-6-8-16)30-14-17-13-15(2)20(31-17)24-10-9-19(25)23-22(24)26/h4-10,15,17-18,20-21H,3,11-14H2,1-2H3,(H,23,25,26)/t15-,17-,18+,20+,34?/m0/s1
InChIKeyYUPNKDWXXRWQTK-VKFZJWRXSA-N
XLogP2.83
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90401125
benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123274202
2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123677216
2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 70914790
1-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145071280
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142319582
[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane
CID 144654228
ethane;1-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 144654171
2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 144610358
butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 138736012
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 123797255
propyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 142289099

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate?
The IUPAC name of [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate (CID 142622656) is [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate.
What is the SMILES notation for [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate?
The canonical SMILES for [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate is CC[C@@H](OP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C1OCCO1.
What is the InChIKey of [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate?
The InChIKey is YUPNKDWXXRWQTK-VKFZJWRXSA-N. The full InChI is InChI=1S/C22H29N2O9P/c1-3-18(21-28-11-12-29-21)33-34(27,32-16-7-5-4-6-8-16)30-14-17-13-15(2)20(31-17)24-10-9-19(25)23-22(24)26/h4-10,15,17-18,20-21H,3,11-14H2,1-2H3,(H,23,25,26)/t15-,17-,18+,20+,34?/m0/s1.
What are the key properties of [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate?
[(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate has a molecular weight of 496.45 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate is sourced from PubChem (CID 142622656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).