2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C21H30N3O10P2+ — CID 11192008

IUPAC2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OP1(=O)OC[C@H]2O[C@@H](n3cccnc3=O)C(OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C21H29N3O10P2/c1-24(2,3)12-13-30-35(26,27)34-36(28)31-15-17-18(33-36)19(29-14-16-8-5-4-6-9-16)20(32-17)23-11-7-10-22-21(23)25/h4-11,17-20H,12-15H2,1-3H3/p+1/t17-,18-,19?,20-,36?/m1/s1
InChIKeyXBLJCJXEFIZOFR-DCIGVHCHSA-O
MW546.43 g/mol
LogP2.09
Rot. Bonds10

About 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 11192008) has the molecular formula C21H30N3O10P2+ and a molecular weight of 546.43 g/mol. Its IUPAC name is 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID11192008
Molecular FormulaC21H30N3O10P2+
Molecular Weight546.43 g/mol
Exact Mass546.14
IUPAC Name2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OP1(=O)OC[C@H]2O[C@@H](n3cccnc3=O)C(OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C21H29N3O10P2/c1-24(2,3)12-13-30-35(26,27)34-36(28)31-15-17-18(33-36)19(29-14-16-8-5-4-6-9-16)20(32-17)23-11-7-10-22-21(23)25/h4-11,17-20H,12-15H2,1-3H3/p+1/t17-,18-,19?,20-,36?/m1/s1
InChIKeyXBLJCJXEFIZOFR-DCIGVHCHSA-O
XLogP2.09
TPSA144.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl-trimethylazanium
CID 11213475
2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11200274
2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175690973
2-[[[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 24867447
2-[[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23636671
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10996201
2-[hydroxy(2-phenoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10881215
[(2S,4aR,6R,7R,7aS)-6-(4-aminoimidazo[4,5-c]pyridin-1-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
CID 98174143
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 13009885
1-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 10789669
[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873669

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 11192008) is 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OP1(=O)OC[C@H]2O[C@@H](n3cccnc3=O)C(OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XBLJCJXEFIZOFR-DCIGVHCHSA-O. The full InChI is InChI=1S/C21H29N3O10P2/c1-24(2,3)12-13-30-35(26,27)34-36(28)31-15-17-18(33-36)19(29-14-16-8-5-4-6-9-16)20(32-17)23-11-7-10-22-21(23)25/h4-11,17-20H,12-15H2,1-3H3/p+1/t17-,18-,19?,20-,36?/m1/s1.
What are the key properties of 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 546.43 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 11192008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).