ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

C11H28N2O7P2S2 — CID 173416669

IUPACethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCC.CCC.COc1cc(C)ncn1.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/C6H8N2O.C3H8.C2H6.2H3O3PS/c1-5-3-6(9-2)8-4-7-5;1-3-2;1-2;2*1-4(2,3)5/h3-4H,1-2H3;3H2,1-2H3;1-2H3;2*(H3,1,2,3,5)
InChIKeyGDMREJKPUKXHQV-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.61
Rot. Bonds1

About ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 173416669) has the molecular formula C11H28N2O7P2S2 and a molecular weight of 426.43 g/mol. Its IUPAC name is ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Nameethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID173416669
Molecular FormulaC11H28N2O7P2S2
Molecular Weight426.43 g/mol
Exact Mass426.08
IUPAC Nameethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCC.CCC.COc1cc(C)ncn1.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/C6H8N2O.C3H8.C2H6.2H3O3PS/c1-5-3-6(9-2)8-4-7-5;1-3-2;1-2;2*1-4(2,3)5/h3-4H,1-2H3;3H2,1-2H3;1-2H3;2*(H3,1,2,3,5)
InChIKeyGDMREJKPUKXHQV-UHFFFAOYSA-N
XLogP1.61
TPSA156.39 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 173416669) is ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is CC.CCC.COc1cc(C)ncn1.OP(O)(O)=S.OP(O)(O)=S.
What is the InChIKey of ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is GDMREJKPUKXHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O.C3H8.C2H6.2H3O3PS/c1-5-3-6(9-2)8-4-7-5;1-3-2;1-2;2*1-4(2,3)5/h3-4H,1-2H3;3H2,1-2H3;1-2H3;2*(H3,1,2,3,5).
What are the key properties of ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 426.43 g/mol, XLogP of 1.61, 1 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 173416669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).