trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C24H30Li3N3O14P2 — CID 10723097

IUPACtrilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCc1cn([C@H]2C[C@H](OC(=O)CCCCCNC(=O)OCc3ccccc3)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Li+].[Li+].[Li+]
InChIInChI=1S/C24H33N3O14P2.3Li/c1-16-13-27(23(30)26-22(16)29)20-12-18(19(39-20)15-38-43(35,36)41-42(32,33)34)40-21(28)10-6-3-7-11-25-24(31)37-14-17-8-4-2-5-9-17;;;/h2,4-5,8-9,13,18-20H,3,6-7,10-12,14-15H2,1H3,(H,25,31)(H,35,36)(H,26,29,30)(H2,32,33,34);;;/q;3*+1/p-3/t18-,19+,20+;;;/m0.../s1
InChIKeyNJNKZAUEIIGWTO-TZZCRAQJSA-K
MW667.28 g/mol
LogP-9.13
Rot. Bonds15

About trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 10723097) has the molecular formula C24H30Li3N3O14P2 and a molecular weight of 667.28 g/mol. Its IUPAC name is trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Nametrilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
PubChem CID10723097
Molecular FormulaC24H30Li3N3O14P2
Molecular Weight667.28 g/mol
Exact Mass667.17
IUPAC Nametrilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCc1cn([C@H]2C[C@H](OC(=O)CCCCCNC(=O)OCc3ccccc3)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Li+].[Li+].[Li+]
InChIInChI=1S/C24H33N3O14P2.3Li/c1-16-13-27(23(30)26-22(16)29)20-12-18(19(39-20)15-38-43(35,36)41-42(32,33)34)40-21(28)10-6-3-7-11-25-24(31)37-14-17-8-4-2-5-9-17;;;/h2,4-5,8-9,13,18-20H,3,6-7,10-12,14-15H2,1H3,(H,25,31)(H,35,36)(H,26,29,30)(H2,32,33,34);;;/q;3*+1/p-3/t18-,19+,20+;;;/m0.../s1
InChIKeyNJNKZAUEIIGWTO-TZZCRAQJSA-K
XLogP-9.13
TPSA250.50 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.28
LogP ≤ 5-9.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The IUPAC name of trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 10723097) is trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate is Cc1cn([C@H]2C[C@H](OC(=O)CCCCCNC(=O)OCc3ccccc3)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Li+].[Li+].[Li+].
What is the InChIKey of trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The InChIKey is NJNKZAUEIIGWTO-TZZCRAQJSA-K. The full InChI is InChI=1S/C24H33N3O14P2.3Li/c1-16-13-27(23(30)26-22(16)29)20-12-18(19(39-20)15-38-43(35,36)41-42(32,33)34)40-21(28)10-6-3-7-11-25-24(31)37-14-17-8-4-2-5-9-17;;;/h2,4-5,8-9,13,18-20H,3,6-7,10-12,14-15H2,1H3,(H,25,31)(H,35,36)(H,26,29,30)(H2,32,33,34);;;/q;3*+1/p-3/t18-,19+,20+;;;/m0.../s1.
What are the key properties of trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 667.28 g/mol, XLogP of -9.13, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 10723097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).