6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane)

C60H103N6O18P3 — CID 157313136

IUPAC6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane)
SMILES[2H]OC(CCP(C)OCCC#N)CC(=O)CCCC(=O)CCCC#C.[2H]OCC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)OCCC#N.[2H]OCCC(CCOC(=O)CCC(C)=O)OP(C)OCCC#N.[3H]C.[3H]C.[3H]C
InChIInChI=1S/C25H39N4O8P.C18H28NO4P.C14H24NO6P.3CH4/c1-18-16-29(22-15-20(21(17-30)36-22)37-38(3)35-14-8-11-26)25(33)28-24(18)27-12-6-4-5-7-13-34-23(32)10-9-19(2)31;1-3-4-5-8-16(20)9-6-10-17(21)15-18(22)11-14-24(2)23-13-7-12-19;1-12(17)4-5-14(18)19-11-7-13(6-9-16)21-22(2)20-10-3-8-15;;;/h16,20-22,30H,4-10,12-15,17H2,1-3H3,(H,27,28,33);1,18,22H,4-11,13-15H2,2H3;13,16H,3-7,9-11H2,1-2H3;3*1H4/i30D;22D;16D;3*1T
InChIKeyBDGQYXPSHYZHJI-XQIVQMPRSA-N
MW1298.47 g/mol
LogP10.01
Rot. Bonds49

About 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane)

6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane) (PubChem CID 157313136) has the molecular formula C60H103N6O18P3 and a molecular weight of 1298.47 g/mol. Its IUPAC name is 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane).

Molecular Properties

Compound Name6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane)
PubChem CID157313136
Molecular FormulaC60H103N6O18P3
Molecular Weight1298.47 g/mol
Exact Mass1297.70
IUPAC Name6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane)
SMILES[2H]OC(CCP(C)OCCC#N)CC(=O)CCCC(=O)CCCC#C.[2H]OCC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)OCCC#N.[2H]OCCC(CCOC(=O)CCC(C)=O)OP(C)OCCC#N.[3H]C.[3H]C.[3H]C
InChIInChI=1S/C25H39N4O8P.C18H28NO4P.C14H24NO6P.3CH4/c1-18-16-29(22-15-20(21(17-30)36-22)37-38(3)35-14-8-11-26)25(33)28-24(18)27-12-6-4-5-7-13-34-23(32)10-9-19(2)31;1-3-4-5-8-16(20)9-6-10-17(21)15-18(22)11-14-24(2)23-13-7-12-19;1-12(17)4-5-14(18)19-11-7-13(6-9-16)21-22(2)20-10-3-8-15;;;/h16,20-22,30H,4-10,12-15,17H2,1-3H3,(H,27,28,33);1,18,22H,4-11,13-15H2,2H3;13,16H,3-7,9-11H2,1-2H3;3*1H4/i30D;22D;16D;3*1T
InChIKeyBDGQYXPSHYZHJI-XQIVQMPRSA-N
XLogP10.01
TPSA355.24 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds49
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.47
LogP ≤ 510.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane) with MolForge

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Related Compounds

6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 178186090
6-[[1-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 169306950
4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 162647981
N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide
CID 59918039
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
prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 10794817
[(2R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 11-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-4-oxoundecanoate;tritiomethane
CID 159611243
3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 68584100
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366523
N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 91386603
[(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
3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366902

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane)?
The IUPAC name of 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane) (CID 157313136) is 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane).
What is the SMILES notation for 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane)?
The canonical SMILES for 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane) is [2H]OC(CCP(C)OCCC#N)CC(=O)CCCC(=O)CCCC#C.[2H]OCC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)OCCC#N.[2H]OCCC(CCOC(=O)CCC(C)=O)OP(C)OCCC#N.[3H]C.[3H]C.[3H]C.
What is the InChIKey of 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane)?
The InChIKey is BDGQYXPSHYZHJI-XQIVQMPRSA-N. The full InChI is InChI=1S/C25H39N4O8P.C18H28NO4P.C14H24NO6P.3CH4/c1-18-16-29(22-15-20(21(17-30)36-22)37-38(3)35-14-8-11-26)25(33)28-24(18)27-12-6-4-5-7-13-34-23(32)10-9-19(2)31;1-3-4-5-8-16(20)9-6-10-17(21)15-18(22)11-14-24(2)23-13-7-12-19;1-12(17)4-5-14(18)19-11-7-13(6-9-16)21-22(2)20-10-3-8-15;;;/h16,20-22,30H,4-10,12-15,17H2,1-3H3,(H,27,28,33);1,18,22H,4-11,13-15H2,2H3;13,16H,3-7,9-11H2,1-2H3;3*1H4/i30D;22D;16D;3*1T.
What are the key properties of 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane)?
6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane) has a molecular weight of 1298.47 g/mol, XLogP of 10.01, 49 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;[3-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-deuteriooxypentyl] 4-oxopentanoate;3-[(3-deuteriooxy-5,9-dioxotetradec-13-ynyl)-methylphosphanyl]oxypropanenitrile;tris(tritiomethane) is sourced from PubChem (CID 157313136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).