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

C30H52N5O7P — CID 169306950

IUPAC6-[[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
SMILES[2H]CC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C30H52N5O7P/c1-9-31-20-40-43(35(21(2)3)22(4)5)42-26-18-27(41-25(26)8)34-19-23(6)29(33-30(34)38)32-16-12-10-11-13-17-39-28(37)15-14-24(7)36/h19-22,25-27H,9-18H2,1-8H3,(H,32,33,38)/b31-20+/t25?,26-,27?,43?/m1/s1/i8D
InChIKeyLFPUSKOFBGKKDH-ZSSLVAOJSA-N
MW626.75 g/mol
LogP5.54
Rot. Bonds21

About 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

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 (PubChem CID 169306950) has the molecular formula C30H52N5O7P and a molecular weight of 626.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID169306950
Molecular FormulaC30H52N5O7P
Molecular Weight626.75 g/mol
Exact Mass626.37
IUPAC Name6-[[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
SMILES[2H]CC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C30H52N5O7P/c1-9-31-20-40-43(35(21(2)3)22(4)5)42-26-18-27(41-25(26)8)34-19-23(6)29(33-30(34)38)32-16-12-10-11-13-17-39-28(37)15-14-24(7)36/h19-22,25-27H,9-18H2,1-8H3,(H,32,33,38)/b31-20+/t25?,26-,27?,43?/m1/s1/i8D
InChIKeyLFPUSKOFBGKKDH-ZSSLVAOJSA-N
XLogP5.54
TPSA133.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[[Di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 20813455
3-[[di(propan-2-yl)amino]-[(2R,5R)-2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 60017722
6-[[1-[4-[2-Cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane
CID 159406545
6-[[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 160147872
6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate
CID 162485390
6-[[1-[5-(Deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 162485391
6-[[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 169320412
6-[[1-[4-[[Di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 169919002
6-[[1-[4-[Ethyliminomethoxy(methyl)phosphanyl]oxy-5-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 170152264
6-[[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 170543316
6-[[1-[4-[2-Cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 157313139
6-[[1-[5-(Deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 158307199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]CC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is LFPUSKOFBGKKDH-ZSSLVAOJSA-N. The full InChI is InChI=1S/C30H52N5O7P/c1-9-31-20-40-43(35(21(2)3)22(4)5)42-26-18-27(41-25(26)8)34-19-23(6)29(33-30(34)38)32-16-12-10-11-13-17-39-28(37)15-14-24(7)36/h19-22,25-27H,9-18H2,1-8H3,(H,32,33,38)/b31-20+/t25?,26-,27?,43?/m1/s1/i8D.
What are the key properties of 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?
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 has a molecular weight of 626.75 g/mol, XLogP of 5.54, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169306950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).