3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione

C41H64N10O10P2 — CID 158211513

IUPAC3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
SMILESCC(C)N(C(C)C)P(C)OCCC#N.[C-]#[N+]c1cn([C@@H]2C[C@@H](O)[C@H](CC)O2)c(=O)[nH]c1=O.[C-]#[N+]c1cn([C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H](CC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N5O5P.C11H13N3O4.C10H21N2OP/c1-7-16-17(30-31(28-10-8-9-21)25(13(2)3)14(4)5)11-18(29-16)24-12-15(22-6)19(26)23-20(24)27;1-3-8-7(15)4-9(18-8)14-5-6(12-2)10(16)13-11(14)17;1-9(2)12(10(3)4)14(5)13-8-6-7-11/h12-14,16-18H,7-8,10-11H2,1-5H3,(H,23,26,27);5,7-9,15H,3-4H2,1H3,(H,13,16,17);9-10H,6,8H2,1-5H3/t16-,17+,18-,31?;7-,8+,9+;/m01./s1
InChIKeyGCDFCRDFUYUPLH-RDHUKZSXSA-N
MW918.97 g/mol
LogP6.57
Rot. Bonds18

About 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione

3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione (PubChem CID 158211513) has the molecular formula C41H64N10O10P2 and a molecular weight of 918.97 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
PubChem CID158211513
Molecular FormulaC41H64N10O10P2
Molecular Weight918.97 g/mol
Exact Mass918.43
IUPAC Name3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
SMILESCC(C)N(C(C)C)P(C)OCCC#N.[C-]#[N+]c1cn([C@@H]2C[C@@H](O)[C@H](CC)O2)c(=O)[nH]c1=O.[C-]#[N+]c1cn([C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H](CC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N5O5P.C11H13N3O4.C10H21N2OP/c1-7-16-17(30-31(28-10-8-9-21)25(13(2)3)14(4)5)11-18(29-16)24-12-15(22-6)19(26)23-20(24)27;1-3-8-7(15)4-9(18-8)14-5-6(12-2)10(16)13-11(14)17;1-9(2)12(10(3)4)14(5)13-8-6-7-11/h12-14,16-18H,7-8,10-11H2,1-5H3,(H,23,26,27);5,7-9,15H,3-4H2,1H3,(H,13,16,17);9-10H,6,8H2,1-5H3/t16-,17+,18-,31?;7-,8+,9+;/m01./s1
InChIKeyGCDFCRDFUYUPLH-RDHUKZSXSA-N
XLogP6.57
TPSA238.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.97
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione with MolForge

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Related Compounds

3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
3-[[di(propan-2-yl)amino]-[[(2S,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]oxy]phosphanyl]oxypropanenitrile
CID 134566919
3-[[(2R,3S,5R)-2-(3-diethoxyphosphorylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052169
1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate
CID 59685276
3-[[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiomethane
CID 157096399
3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 67653281
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71021999
S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate
CID 91397501
[(2R,3R,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 71028552
1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate
CID 59685278
3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 172642877
3-[ethyl-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 91426328

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione (CID 158211513) is 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione is CC(C)N(C(C)C)P(C)OCCC#N.[C-]#[N+]c1cn([C@@H]2C[C@@H](O)[C@H](CC)O2)c(=O)[nH]c1=O.[C-]#[N+]c1cn([C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H](CC)O2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione?
The InChIKey is GCDFCRDFUYUPLH-RDHUKZSXSA-N. The full InChI is InChI=1S/C20H30N5O5P.C11H13N3O4.C10H21N2OP/c1-7-16-17(30-31(28-10-8-9-21)25(13(2)3)14(4)5)11-18(29-16)24-12-15(22-6)19(26)23-20(24)27;1-3-8-7(15)4-9(18-8)14-5-6(12-2)10(16)13-11(14)17;1-9(2)12(10(3)4)14(5)13-8-6-7-11/h12-14,16-18H,7-8,10-11H2,1-5H3,(H,23,26,27);5,7-9,15H,3-4H2,1H3,(H,13,16,17);9-10H,6,8H2,1-5H3/t16-,17+,18-,31?;7-,8+,9+;/m01./s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione?
3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione has a molecular weight of 918.97 g/mol, XLogP of 6.57, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione is sourced from PubChem (CID 158211513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).