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

C19H21N2O7P — CID 9574778

IUPAC1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC1=CC(=C2C(=C1)CO[P@@](=O)(O2)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C)C
InChIInChI=1S/C19H21N2O7P/c1-11-6-12(2)17-14(7-11)9-25-29(24,28-17)26-10-15-4-5-16(27-15)21-8-13(3)18(22)20-19(21)23/h4-8,15-16H,9-10H2,1-3H3,(H,20,22,23)/t15-,16+,29+/m0/s1
InChIKeyJYKKHTPNZTYTKR-PWEULYCESA-N
MW420.40 g/mol
LogP1.20
Rot. Bonds4

About 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

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 (PubChem CID 9574778) has the molecular formula C19H21N2O7P and a molecular weight of 420.40 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-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-[[(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
PubChem CID9574778
Molecular FormulaC19H21N2O7P
Molecular Weight420.40 g/mol
Exact Mass420.11
IUPAC Name1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC1=CC(=C2C(=C1)CO[P@@](=O)(O2)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C)C
InChIInChI=1S/C19H21N2O7P/c1-11-6-12(2)17-14(7-11)9-25-29(24,28-17)26-10-15-4-5-16(27-15)21-8-13(3)18(22)20-19(21)23/h4-8,15-16H,9-10H2,1-3H3,(H,20,22,23)/t15-,16+,29+/m0/s1
InChIKeyJYKKHTPNZTYTKR-PWEULYCESA-N
XLogP1.20
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity797

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]tetrahydrofuran-2-yl]pyrimidine-2,4-dione
CID 513225
1-[(2R,5S)-5-[(8-tert-butyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 513235
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione (CID 9574778) is 1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-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-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione is CC1=CC(=C2C(=C1)CO[P@@](=O)(O2)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C)C.
What is the InChIKey of 1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione?
The InChIKey is JYKKHTPNZTYTKR-PWEULYCESA-N. The full InChI is InChI=1S/C19H21N2O7P/c1-11-6-12(2)17-14(7-11)9-25-29(24,28-17)26-10-15-4-5-16(27-15)21-8-13(3)18(22)20-19(21)23/h4-8,15-16H,9-10H2,1-3H3,(H,20,22,23)/t15-,16+,29+/m0/s1.
What are the key properties of 1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione?
1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione has a molecular weight of 420.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[[(2R)-6,8-dimethyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione is sourced from PubChem (CID 9574778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).