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

C21H29N3O7P+ — CID 11213475

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]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP1(=O)OC[C@H]2O[C@@H](n3cccnc3=O)C(OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C21H29N3O7P/c1-24(2,3)12-13-28-32(26)29-15-17-18(31-32)19(27-14-16-8-5-4-6-9-16)20(30-17)23-11-7-10-22-21(23)25/h4-11,17-20H,12-15H2,1-3H3/q+1/t17-,18-,19?,20-,32?/m1/s1
InChIKeyHUAWRTUYNLEZDE-RSYWONSYSA-N
MW466.45 g/mol
LogP1.97
Rot. Bonds8

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]ethyl-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]ethyl-trimethylazanium (PubChem CID 11213475) has the molecular formula C21H29N3O7P+ and a molecular weight of 466.45 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]ethyl-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]ethyl-trimethylazanium
PubChem CID11213475
Molecular FormulaC21H29N3O7P+
Molecular Weight466.45 g/mol
Exact Mass466.17
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]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP1(=O)OC[C@H]2O[C@@H](n3cccnc3=O)C(OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C21H29N3O7P/c1-24(2,3)12-13-28-32(26)29-15-17-18(31-32)19(27-14-16-8-5-4-6-9-16)20(30-17)23-11-7-10-22-21(23)25/h4-11,17-20H,12-15H2,1-3H3/q+1/t17-,18-,19?,20-,32?/m1/s1
InChIKeyHUAWRTUYNLEZDE-RSYWONSYSA-N
XLogP1.97
TPSA98.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]ethyl-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-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11192008
[(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11751003
(2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol
CID 10369601
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
4-amino-1-(7-methyl-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrimidin-2-one
CID 123973743
1-[(4aR,6R,7R,7aR)-2-chloro-7-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 172584759
(4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 12961878
(1R,3R,5S,7S,8R,9S)-5-methyl-11-phenyl-8-phenylmethoxy-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecane
CID 102251540
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-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 166135534
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431

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]ethyl-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]ethyl-trimethylazanium (CID 11213475) 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]ethyl-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]ethyl-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]ethyl-trimethylazanium is C[N+](C)(C)CCOP1(=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]ethyl-trimethylazanium?
The InChIKey is HUAWRTUYNLEZDE-RSYWONSYSA-N. The full InChI is InChI=1S/C21H29N3O7P/c1-24(2,3)12-13-28-32(26)29-15-17-18(31-32)19(27-14-16-8-5-4-6-9-16)20(30-17)23-11-7-10-22-21(23)25/h4-11,17-20H,12-15H2,1-3H3/q+1/t17-,18-,19?,20-,32?/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]ethyl-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]ethyl-trimethylazanium has a molecular weight of 466.45 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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]ethyl-trimethylazanium is sourced from PubChem (CID 11213475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).