1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

C21H25N2O7P — CID 513235

IUPAC1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N2O7P/c1-13-10-23(20(25)22-19(13)24)17-9-8-15(29-17)12-28-31(26)27-11-14-6-5-7-16(18(14)30-31)21(2,3)4/h5-10,15,17H,11-12H2,1-4H3,(H,22,24,25)/t15-,17+,31?/m0/s1
InChIKeyUFZMRGCCVPDARB-HCFBYUPRSA-N
MW448.41 g/mol
LogP3.33
Rot. Bonds4

About 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 513235) has the molecular formula C21H25N2O7P and a molecular weight of 448.41 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID513235
Molecular FormulaC21H25N2O7P
Molecular Weight448.41 g/mol
Exact Mass448.14
IUPAC Name1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N2O7P/c1-13-10-23(20(25)22-19(13)24)17-9-8-15(29-17)12-28-31(26)27-11-14-6-5-7-16(18(14)30-31)21(2,3)4/h5-10,15,17H,11-12H2,1-4H3,(H,22,24,25)/t15-,17+,31?/m0/s1
InChIKeyUFZMRGCCVPDARB-HCFBYUPRSA-N
XLogP3.33
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

5-methyl-cyclosal-d4TMP
CID 465615
CycloSal-d4TMP
CID 465614
3-phenyl-cyclosal-d4TMP
CID 497286
5-methyl-1-[(2R,5S)-5-[[8-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-8-yl]-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 16115140
3-isopr-sal-cyclosal-d4TMP
CID 16728608
5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 460616
3-sal-cyclosal-d4TMP
CID 44420671
1-[(2R,5S)-5-[(6-methoxy-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 480255
1-[(2R,5S)-5-[[(2S)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 9574348
5-methyl-1-[(2R,5S)-5-[[(2S)-8-methyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 9574517
5-methyl-1-[(2R,5S)-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 9574537
1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 9574778

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (CID 513235) is 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is UFZMRGCCVPDARB-HCFBYUPRSA-N. The full InChI is InChI=1S/C21H25N2O7P/c1-13-10-23(20(25)22-19(13)24)17-9-8-15(29-17)12-28-31(26)27-11-14-6-5-7-16(18(14)30-31)21(2,3)4/h5-10,15,17H,11-12H2,1-4H3,(H,22,24,25)/t15-,17+,31?/m0/s1.
What are the key properties of 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 448.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 513235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).