methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H26N3O9P — CID 59847729

IUPACmethyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1O)Oc1ccccc1
InChIInChI=1S/C20H26N3O9P/c1-12-10-23(20(27)21-18(12)25)17-9-15(24)16(31-17)11-30-33(28,22-13(2)19(26)29-3)32-14-7-5-4-6-8-14/h4-8,10,13,15-17,24H,9,11H2,1-3H3,(H,22,28)(H,21,25,27)/t13?,15-,16?,17?,33?/m1/s1
InChIKeyYXBWTQJCIYZPPG-ONUDXNPJSA-N
MW483.41 g/mol
LogP0.85
Rot. Bonds9

About methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 59847729) has the molecular formula C20H26N3O9P and a molecular weight of 483.41 g/mol. Its IUPAC name is methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID59847729
Molecular FormulaC20H26N3O9P
Molecular Weight483.41 g/mol
Exact Mass483.14
IUPAC Namemethyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1O)Oc1ccccc1
InChIInChI=1S/C20H26N3O9P/c1-12-10-23(20(27)21-18(12)25)17-9-15(24)16(31-17)11-30-33(28,22-13(2)19(26)29-3)32-14-7-5-4-6-8-14/h4-8,10,13,15-17,24H,9,11H2,1-3H3,(H,22,28)(H,21,25,27)/t13?,15-,16?,17?,33?/m1/s1
InChIKeyYXBWTQJCIYZPPG-ONUDXNPJSA-N
XLogP0.85
TPSA158.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662332
methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101009241
methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134141072
methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662335
[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxy-λ5-phosphanylidene]tungsten
CID 158556007
(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 90894599
benzyl 2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91554528
[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2S)-2-[[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134208640
2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 59853410
methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
CID 91514087
benzyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5479428
methyl 2-[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
CID 58665031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 59847729) is methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1O)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YXBWTQJCIYZPPG-ONUDXNPJSA-N. The full InChI is InChI=1S/C20H26N3O9P/c1-12-10-23(20(27)21-18(12)25)17-9-15(24)16(31-17)11-30-33(28,22-13(2)19(26)29-3)32-14-7-5-4-6-8-14/h4-8,10,13,15-17,24H,9,11H2,1-3H3,(H,22,28)(H,21,25,27)/t13?,15-,16?,17?,33?/m1/s1.
What are the key properties of methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 483.41 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 59847729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).