sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C15H16N4NaO3S2+ — CID 22671371

IUPACsodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESO=c1[nH]c2nc(SCc3ccccc3)nc(NC(CO)CO)c2s1.[Na+]
InChIInChI=1S/C15H16N4O3S2.Na/c20-6-10(7-21)16-12-11-13(19-15(22)24-11)18-14(17-12)23-8-9-4-2-1-3-5-9;/h1-5,10,20-21H,6-8H2,(H2,16,17,18,19,22);/q;+1
InChIKeyFSSMWBJXRFWWAN-UHFFFAOYSA-N
MW387.44 g/mol
LogP-1.56
Rot. Bonds7

About sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one

sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 22671371) has the molecular formula C15H16N4NaO3S2+ and a molecular weight of 387.44 g/mol. Its IUPAC name is sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Namesodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID22671371
Molecular FormulaC15H16N4NaO3S2+
Molecular Weight387.44 g/mol
Exact Mass387.06
IUPAC Namesodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESO=c1[nH]c2nc(SCc3ccccc3)nc(NC(CO)CO)c2s1.[Na+]
InChIInChI=1S/C15H16N4O3S2.Na/c20-6-10(7-21)16-12-11-13(19-15(22)24-11)18-14(17-12)23-8-9-4-2-1-3-5-9;/h1-5,10,20-21H,6-8H2,(H2,16,17,18,19,22);/q;+1
InChIKeyFSSMWBJXRFWWAN-UHFFFAOYSA-N
XLogP-1.56
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 22671371) is sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one is O=c1[nH]c2nc(SCc3ccccc3)nc(NC(CO)CO)c2s1.[Na+].
What is the InChIKey of sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is FSSMWBJXRFWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2.Na/c20-6-10(7-21)16-12-11-13(19-15(22)24-11)18-14(17-12)23-8-9-4-2-1-3-5-9;/h1-5,10,20-21H,6-8H2,(H2,16,17,18,19,22);/q;+1.
What are the key properties of sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 387.44 g/mol, XLogP of -1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22671371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).