3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one

C13H15N2O5PS — CID 166670310

IUPAC3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1[C@H]1CC[C@@H](COP(O)(O)=S)O1
InChIInChI=1S/C13H15N2O5PS/c16-13-10-3-1-2-4-11(10)14-8-15(13)12-6-5-9(20-12)7-19-21(17,18)22/h1-4,8-9,12H,5-7H2,(H2,17,18,22)/t9-,12+/m0/s1
InChIKeyDXNSOFMMCVTGGD-JOYOIKCWSA-N
MW342.31 g/mol
LogP1.30
Rot. Bonds4

About 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one

3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one (PubChem CID 166670310) has the molecular formula C13H15N2O5PS and a molecular weight of 342.31 g/mol. Its IUPAC name is 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one
PubChem CID166670310
Molecular FormulaC13H15N2O5PS
Molecular Weight342.31 g/mol
Exact Mass342.04
IUPAC Name3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1[C@H]1CC[C@@H](COP(O)(O)=S)O1
InChIInChI=1S/C13H15N2O5PS/c16-13-10-3-1-2-4-11(10)14-8-15(13)12-6-5-9(20-12)7-19-21(17,18)22/h1-4,8-9,12H,5-7H2,(H2,17,18,22)/t9-,12+/m0/s1
InChIKeyDXNSOFMMCVTGGD-JOYOIKCWSA-N
XLogP1.30
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate
CID 166670156
3-cyclobutylquinazolin-4-one
CID 171781936
[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid
CID 146517292
3-[2-(aminomethyl)cyclopentyl]quinazolin-4-one
CID 43329401
3-[2-(aminomethyl)cyclohexyl]quinazolin-4-one
CID 43428646
3-pyrrolidin-2-ylquinazolin-4-one
CID 117263616
3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one
CID 124510058
[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate
CID 174083697
3-(oxiran-2-ylmethyl)quinazolin-4-one
CID 12905622
3-[1-(3,3-diphenylpropanoyl)piperidin-3-yl]quinazolin-4-one
CID 121021700
3-cyclopropylquinazoline-4-thione
CID 102039201
2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142386486

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one?
The IUPAC name of 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one (CID 166670310) is 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one?
The canonical SMILES for 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one is O=c1c2ccccc2ncn1[C@H]1CC[C@@H](COP(O)(O)=S)O1.
What is the InChIKey of 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one?
The InChIKey is DXNSOFMMCVTGGD-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H15N2O5PS/c16-13-10-3-1-2-4-11(10)14-8-15(13)12-6-5-9(20-12)7-19-21(17,18)22/h1-4,8-9,12H,5-7H2,(H2,17,18,22)/t9-,12+/m0/s1.
What are the key properties of 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one?
3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one has a molecular weight of 342.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one is sourced from PubChem (CID 166670310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).