1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

C27H27N2O9P — CID 16728608

IUPAC1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc6c5OC(C)(C)OC6)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H27N2O9P/c1-16-12-29(26(31)28-25(16)30)22-11-10-19(36-22)15-35-39(32)34-14-18-7-5-9-21(24(18)38-39)20-8-4-6-17-13-33-27(2,3)37-23(17)20/h4-12,19,22H,13-15H2,1-3H3,(H,28,30,31)/t19-,22+,39?/m0/s1
InChIKeyCCBOYGOTQIYLJA-CATCILLUSA-N
MW554.49 g/mol
LogP4.34
Rot. Bonds5

About 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 16728608) has the molecular formula C27H27N2O9P and a molecular weight of 554.49 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID16728608
Molecular FormulaC27H27N2O9P
Molecular Weight554.49 g/mol
Exact Mass554.15
IUPAC Name1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc6c5OC(C)(C)OC6)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H27N2O9P/c1-16-12-29(26(31)28-25(16)30)22-11-10-19(36-22)15-35-39(32)34-14-18-7-5-9-21(24(18)38-39)20-8-4-6-17-13-33-27(2,3)37-23(17)20/h4-12,19,22H,13-15H2,1-3H3,(H,28,30,31)/t19-,22+,39?/m0/s1
InChIKeyCCBOYGOTQIYLJA-CATCILLUSA-N
XLogP4.34
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (CID 16728608) is 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-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-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-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(-c5cccc6c5OC(C)(C)OC6)c4O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CCBOYGOTQIYLJA-CATCILLUSA-N. The full InChI is InChI=1S/C27H27N2O9P/c1-16-12-29(26(31)28-25(16)30)22-11-10-19(36-22)15-35-39(32)34-14-18-7-5-9-21(24(18)38-39)20-8-4-6-17-13-33-27(2,3)37-23(17)20/h4-12,19,22H,13-15H2,1-3H3,(H,28,30,31)/t19-,22+,39?/m0/s1.
What are the key properties of 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 554.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[[8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 16728608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).