[(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate

C23H39N4O8P — CID 70894337

IUPAC[(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(OCCN)N(C(C)C)C(C)C
InChIInChI=1S/C23H39N4O8P/c1-14(2)27(15(3)4)36(32-10-9-24)33-13-19-18(35-21(29)8-7-17(6)28)11-20(34-19)26-12-16(5)22(30)25-23(26)31/h12,14-15,18-20H,7-11,13,24H2,1-6H3,(H,25,30,31)/t18?,19-,20-,36?/m1/s1
InChIKeyIVAVTIVMWISOSF-INVNVVLHSA-N
MW530.56 g/mol
LogP1.75
Rot. Bonds14

About [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate

[(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 70894337) has the molecular formula C23H39N4O8P and a molecular weight of 530.56 g/mol. Its IUPAC name is [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
PubChem CID70894337
Molecular FormulaC23H39N4O8P
Molecular Weight530.56 g/mol
Exact Mass530.25
IUPAC Name[(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(OCCN)N(C(C)C)C(C)C
InChIInChI=1S/C23H39N4O8P/c1-14(2)27(15(3)4)36(32-10-9-24)33-13-19-18(35-21(29)8-7-17(6)28)11-20(34-19)26-12-16(5)22(30)25-23(26)31/h12,14-15,18-20H,7-11,13,24H2,1-6H3,(H,25,30,31)/t18?,19-,20-,36?/m1/s1
InChIKeyIVAVTIVMWISOSF-INVNVVLHSA-N
XLogP1.75
TPSA155.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (CID 70894337) is [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(OCCN)N(C(C)C)C(C)C.
What is the InChIKey of [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?
The InChIKey is IVAVTIVMWISOSF-INVNVVLHSA-N. The full InChI is InChI=1S/C23H39N4O8P/c1-14(2)27(15(3)4)36(32-10-9-24)33-13-19-18(35-21(29)8-7-17(6)28)11-20(34-19)26-12-16(5)22(30)25-23(26)31/h12,14-15,18-20H,7-11,13,24H2,1-6H3,(H,25,30,31)/t18?,19-,20-,36?/m1/s1.
What are the key properties of [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?
[(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 530.56 g/mol, XLogP of 1.75, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[[2-aminoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 70894337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).