1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C18H21N2O8P — CID 513223

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIInChI=1S/C18H21N2O8P/c1-10-4-3-5-12-8-25-29(24,28-16(10)12)26-9-14-13(21)6-15(27-14)20-7-11(2)17(22)19-18(20)23/h3-5,7,13-15,21H,6,8-9H2,1-2H3,(H,19,22,23)/t13-,14+,15+,29?/m0/s1
InChIKeyOMJHRNDSKIJAMX-SYRLMVSXSA-N
MW424.35 g/mol
LogP1.54
Rot. Bonds4

About 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 513223) has the molecular formula C18H21N2O8P and a molecular weight of 424.35 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID513223
Molecular FormulaC18H21N2O8P
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIInChI=1S/C18H21N2O8P/c1-10-4-3-5-12-8-25-29(24,28-16(10)12)26-9-14-13(21)6-15(27-14)20-7-11(2)17(22)19-18(20)23/h3-5,7,13-15,21H,6,8-9H2,1-2H3,(H,19,22,23)/t13-,14+,15+,29?/m0/s1
InChIKeyOMJHRNDSKIJAMX-SYRLMVSXSA-N
XLogP1.54
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 513223) is 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is OMJHRNDSKIJAMX-SYRLMVSXSA-N. The full InChI is InChI=1S/C18H21N2O8P/c1-10-4-3-5-12-8-25-29(24,28-16(10)12)26-9-14-13(21)6-15(27-14)20-7-11(2)17(22)19-18(20)23/h3-5,7,13-15,21H,6,8-9H2,1-2H3,(H,19,22,23)/t13-,14+,15+,29?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 424.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 513223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).