1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one

C18H21N2O7PS — CID 171528639

IUPAC1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCc1cccc2c1OP(OC(O)(O)C1CCC(n3cc(C)c(=S)[nH]c3=O)O1)OC2
InChIInChI=1S/C18H21N2O7PS/c1-10-4-3-5-12-9-24-28(26-15(10)12)27-18(22,23)13-6-7-14(25-13)20-8-11(2)16(29)19-17(20)21/h3-5,8,13-14,22-23H,6-7,9H2,1-2H3,(H,19,21,29)
InChIKeyHGFQJUKDNRZISO-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.69
Rot. Bonds4

About 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one

1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one (PubChem CID 171528639) has the molecular formula C18H21N2O7PS and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
PubChem CID171528639
Molecular FormulaC18H21N2O7PS
Molecular Weight440.41 g/mol
Exact Mass440.08
IUPAC Name1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCc1cccc2c1OP(OC(O)(O)C1CCC(n3cc(C)c(=S)[nH]c3=O)O1)OC2
InChIInChI=1S/C18H21N2O7PS/c1-10-4-3-5-12-9-24-28(26-15(10)12)27-18(22,23)13-6-7-14(25-13)20-8-11(2)16(29)19-17(20)21/h3-5,8,13-14,22-23H,6-7,9H2,1-2H3,(H,19,21,29)
InChIKeyHGFQJUKDNRZISO-UHFFFAOYSA-N
XLogP2.69
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one with MolForge

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Related Compounds

1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol
CID 156804159
CID 171529014
CID 171529014
CID 171528812
CID 171528812
5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342290
5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde
CID 156804266
1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 156804218
CID 153342408
CID 153342408
CID 171529083
CID 171529083
CID 171528801
CID 171528801
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 153341978

Frequently Asked Questions

What is the IUPAC name of 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one (CID 171528639) is 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one is Cc1cccc2c1OP(OC(O)(O)C1CCC(n3cc(C)c(=S)[nH]c3=O)O1)OC2.
What is the InChIKey of 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one?
The InChIKey is HGFQJUKDNRZISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O7PS/c1-10-4-3-5-12-9-24-28(26-15(10)12)27-18(22,23)13-6-7-14(25-13)20-8-11(2)16(29)19-17(20)21/h3-5,8,13-14,22-23H,6-7,9H2,1-2H3,(H,19,21,29).
What are the key properties of 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one?
1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one has a molecular weight of 440.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 171528639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).