propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate

C20H32N3O10P — CID 144948788

IUPACpropan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate
SMILESCC(C)OC(=O)OCOP(NC(C)C(=O)OC(C)C)OCC1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C20H32N3O10P/c1-12(2)31-18(25)14(5)22-34(30-11-28-20(27)32-13(3)4)29-10-15-6-7-17(33-15)23-9-8-16(24)21-19(23)26/h8-9,12-15,17,22H,6-7,10-11H2,1-5H3,(H,21,24,26)
InChIKeyNLRAAWVJAFUXLX-UHFFFAOYSA-N
MW505.46 g/mol
LogP1.92
Rot. Bonds12

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate (PubChem CID 144948788) has the molecular formula C20H32N3O10P and a molecular weight of 505.46 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate
PubChem CID144948788
Molecular FormulaC20H32N3O10P
Molecular Weight505.46 g/mol
Exact Mass505.18
IUPAC Namepropan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate
SMILESCC(C)OC(=O)OCOP(NC(C)C(=O)OC(C)C)OCC1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C20H32N3O10P/c1-12(2)31-18(25)14(5)22-34(30-11-28-20(27)32-13(3)4)29-10-15-6-7-17(33-15)23-9-8-16(24)21-19(23)26/h8-9,12-15,17,22H,6-7,10-11H2,1-5H3,(H,21,24,26)
InChIKeyNLRAAWVJAFUXLX-UHFFFAOYSA-N
XLogP1.92
TPSA156.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]amino]propanoate
CID 144948853
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144592417
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate
CID 144948929
propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130461997
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-diethoxy-hydroxyphosphanium
CID 172580649
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-propan-2-yloxycyclohexane-1-carboxylate
CID 172580603
propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 144695181
difluoromethane;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(ethylamino)phosphanyl]amino]propanoate;propan-2-yl formate
CID 144900736
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[(2R,5S)-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70849208
1-[5-(methylaminomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170586971

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate (CID 144948788) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate is CC(C)OC(=O)OCOP(NC(C)C(=O)OC(C)C)OCC1CCC(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate?
The InChIKey is NLRAAWVJAFUXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N3O10P/c1-12(2)31-18(25)14(5)22-34(30-11-28-20(27)32-13(3)4)29-10-15-6-7-17(33-15)23-9-8-16(24)21-19(23)26/h8-9,12-15,17,22H,6-7,10-11H2,1-5H3,(H,21,24,26).
What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate?
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate has a molecular weight of 505.46 g/mol, XLogP of 1.92, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate is sourced from PubChem (CID 144948788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).