(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde

C18H21N2O7PS — CID 156804266

IUPAC(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCc1cccc2c1OP(OCO)OC2.O=CC1CCC(n2ccc(=S)[nH]c2=O)O1
InChIInChI=1S/C9H10N2O3S.C9H11O4P/c12-5-6-1-2-8(14-6)11-4-3-7(15)10-9(11)13;1-7-3-2-4-8-5-11-14(12-6-10)13-9(7)8/h3-6,8H,1-2H2,(H,10,13,15);2-4,10H,5-6H2,1H3
InChIKeyMCEQHOGWWQYEJU-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.88
Rot. Bonds4

About (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde

(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde (PubChem CID 156804266) has the molecular formula C18H21N2O7PS and a molecular weight of 440.41 g/mol. Its IUPAC name is (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde
PubChem CID156804266
Molecular FormulaC18H21N2O7PS
Molecular Weight440.41 g/mol
Exact Mass440.08
IUPAC Name(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCc1cccc2c1OP(OCO)OC2.O=CC1CCC(n2ccc(=S)[nH]c2=O)O1
InChIInChI=1S/C9H10N2O3S.C9H11O4P/c12-5-6-1-2-8(14-6)11-4-3-7(15)10-9(11)13;1-7-3-2-4-8-5-11-14(12-6-10)13-9(7)8/h3-6,8H,1-2H2,(H,10,13,15);2-4,10H,5-6H2,1H3
InChIKeyMCEQHOGWWQYEJU-UHFFFAOYSA-N
XLogP2.88
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 171528812
CID 171528812
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 156804218
5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342290
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
5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
1-[5-[(6,7,8-trimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 172580678
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;methanol
CID 169252397
CID 171529014
CID 171529014
1-[5-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 156803937
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 153342502

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde?
The IUPAC name of (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde (CID 156804266) is (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde is Cc1cccc2c1OP(OCO)OC2.O=CC1CCC(n2ccc(=S)[nH]c2=O)O1.
What is the InChIKey of (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde?
The InChIKey is MCEQHOGWWQYEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S.C9H11O4P/c12-5-6-1-2-8(14-6)11-4-3-7(15)10-9(11)13;1-7-3-2-4-8-5-11-14(12-6-10)13-9(7)8/h3-6,8H,1-2H2,(H,10,13,15);2-4,10H,5-6H2,1H3.
What are the key properties of (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde?
(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde has a molecular weight of 440.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 156804266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).