(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one

C18H25N2O7PS — CID 153342031

IUPAC(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one
SMILESCO[C@H](O)CCn1ccc(=O)[nH]c1=S.Cc1cc(C)c2c(c1)COP(OCO)O2
InChIInChI=1S/C10H13O4P.C8H12N2O3S/c1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11;1-13-7(12)3-5-10-4-2-6(11)9-8(10)14/h3-4,11H,5-6H2,1-2H3;2,4,7,12H,3,5H2,1H3,(H,9,11,14)/t;7-/m.0/s1
InChIKeyYAXWGCYPHSLWSF-ZLTKDMPESA-N
MW444.45 g/mol
LogP2.67
Rot. Bonds6

About (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one

(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 153342031) has the molecular formula C18H25N2O7PS and a molecular weight of 444.45 g/mol. Its IUPAC name is (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID153342031
Molecular FormulaC18H25N2O7PS
Molecular Weight444.45 g/mol
Exact Mass444.11
IUPAC Name(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one
SMILESCO[C@H](O)CCn1ccc(=O)[nH]c1=S.Cc1cc(C)c2c(c1)COP(OCO)O2
InChIInChI=1S/C10H13O4P.C8H12N2O3S/c1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11;1-13-7(12)3-5-10-4-2-6(11)9-8(10)14/h3-4,11H,5-6H2,1-2H3;2,4,7,12H,3,5H2,1H3,(H,9,11,14)/t;7-/m.0/s1
InChIKeyYAXWGCYPHSLWSF-ZLTKDMPESA-N
XLogP2.67
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.67
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'}

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Frequently Asked Questions

What is the IUPAC name of (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one (CID 153342031) is (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one is CO[C@H](O)CCn1ccc(=O)[nH]c1=S.Cc1cc(C)c2c(c1)COP(OCO)O2.
What is the InChIKey of (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YAXWGCYPHSLWSF-ZLTKDMPESA-N. The full InChI is InChI=1S/C10H13O4P.C8H12N2O3S/c1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11;1-13-7(12)3-5-10-4-2-6(11)9-8(10)14/h3-4,11H,5-6H2,1-2H3;2,4,7,12H,3,5H2,1H3,(H,9,11,14)/t;7-/m.0/s1.
What are the key properties of (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one?
(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 444.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 153342031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).