[(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

C29H52N3O9P — CID 159611243

IUPAC[(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
SMILES[2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)CCCCCCCOP(OC)N(C(C)C)C(C)C.[3H]C
InChIInChI=1S/C28H48N3O9P.CH4/c1-19(2)31(20(3)4)41(37-6)38-15-11-9-7-8-10-12-22(33)13-14-26(34)40-23-16-25(39-24(23)18-32)30-17-21(5)27(35)29-28(30)36;/h17,19-20,23-25,32H,7-16,18H2,1-6H3,(H,29,35,36);1H4/t23?,24-,25-,41?;/m1./s1/i32D;1T
InChIKeyMMSHGLAKDRYSRR-XKHWKYJQSA-N
MW620.74 g/mol
LogP4.37
Rot. Bonds20

About [(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

[(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 (PubChem CID 159611243) has the molecular formula C29H52N3O9P and a molecular weight of 620.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159611243
Molecular FormulaC29H52N3O9P
Molecular Weight620.74 g/mol
Exact Mass620.36
IUPAC Name[(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
SMILES[2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)CCCCCCCOP(OC)N(C(C)C)C(C)C.[3H]C
InChIInChI=1S/C28H48N3O9P.CH4/c1-19(2)31(20(3)4)41(37-6)38-15-11-9-7-8-10-12-22(33)13-14-26(34)40-23-16-25(39-24(23)18-32)30-17-21(5)27(35)29-28(30)36;/h17,19-20,23-25,32H,7-16,18H2,1-6H3,(H,29,35,36);1H4/t23?,24-,25-,41?;/m1./s1/i32D;1T
InChIKeyMMSHGLAKDRYSRR-XKHWKYJQSA-N
XLogP4.37
TPSA149.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 162478089
[(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-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane
CID 160736243
1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane
CID 159631329
1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane
CID 161110065
[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
1-[(2R,5R)-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57086822
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)CCCCCCCOP(OC)N(C(C)C)C(C)C.[3H]C.
What is the InChIKey of [(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?
The InChIKey is MMSHGLAKDRYSRR-XKHWKYJQSA-N. The full InChI is InChI=1S/C28H48N3O9P.CH4/c1-19(2)31(20(3)4)41(37-6)38-15-11-9-7-8-10-12-22(33)13-14-26(34)40-23-16-25(39-24(23)18-32)30-17-21(5)27(35)29-28(30)36;/h17,19-20,23-25,32H,7-16,18H2,1-6H3,(H,29,35,36);1H4/t23?,24-,25-,41?;/m1./s1/i32D;1T.
What are the key properties of [(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?
[(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 has a molecular weight of 620.74 g/mol, XLogP of 4.37, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159611243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).