methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate

C23H37N4O8P — CID 153419796

IUPACmethyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate
SMILES[C-]#[N+]CCOP(OC1[C@@H](CC(C)C(=O)OC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC)N(C(C)C)C(C)C
InChIInChI=1S/C23H37N4O8P/c1-14(2)27(15(3)4)36(33-12-10-24-6)35-19-17(13-16(5)22(29)32-8)34-21(20(19)31-7)26-11-9-18(28)25-23(26)30/h9,11,14-17,19-21H,10,12-13H2,1-5,7-8H3,(H,25,28,30)/t16?,17-,19?,20+,21-,36?/m1/s1
InChIKeyXZCAVCWICQSPPJ-FPOYXZDISA-N
MW528.54 g/mol
LogP2.31
Rot. Bonds13

About methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate

methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate (PubChem CID 153419796) has the molecular formula C23H37N4O8P and a molecular weight of 528.54 g/mol. Its IUPAC name is methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate
PubChem CID153419796
Molecular FormulaC23H37N4O8P
Molecular Weight528.54 g/mol
Exact Mass528.23
IUPAC Namemethyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate
SMILES[C-]#[N+]CCOP(OC1[C@@H](CC(C)C(=O)OC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC)N(C(C)C)C(C)C
InChIInChI=1S/C23H37N4O8P/c1-14(2)27(15(3)4)36(33-12-10-24-6)35-19-17(13-16(5)22(29)32-8)34-21(20(19)31-7)26-11-9-18(28)25-23(26)30/h9,11,14-17,19-21H,10,12-13H2,1-5,7-8H3,(H,25,28,30)/t16?,17-,19?,20+,21-,36?/m1/s1
InChIKeyXZCAVCWICQSPPJ-FPOYXZDISA-N
XLogP2.31
TPSA125.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate with MolForge

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Related Compounds

1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177266845
3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118234225
2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate
CID 178051971
1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159009901
[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate
CID 51354618
1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71021956
[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 164665559
N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide
CID 169008172
2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate
CID 178052013
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(1,1-difluoro-2-methoxyethoxy)-3-methyloxolan-2-yl]methyl benzoate;N-[1-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione;N-[1-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 159027330
3-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118481712

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate (CID 153419796) is methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate is [C-]#[N+]CCOP(OC1[C@@H](CC(C)C(=O)OC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC)N(C(C)C)C(C)C.
What is the InChIKey of methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate?
The InChIKey is XZCAVCWICQSPPJ-FPOYXZDISA-N. The full InChI is InChI=1S/C23H37N4O8P/c1-14(2)27(15(3)4)36(33-12-10-24-6)35-19-17(13-16(5)22(29)32-8)34-21(20(19)31-7)26-11-9-18(28)25-23(26)30/h9,11,14-17,19-21H,10,12-13H2,1-5,7-8H3,(H,25,28,30)/t16?,17-,19?,20+,21-,36?/m1/s1.
What are the key properties of methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate?
methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate has a molecular weight of 528.54 g/mol, XLogP of 2.31, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate is sourced from PubChem (CID 153419796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).