CID 156641977

C6H9N4OPoS — CID 156641977

IUPAC—
SMILESO=C(CC[Po])SCCn1cnnn1
InChIInChI=1S/C6H9N4OS.Po/c1-2-6(11)12-4-3-10-5-7-8-9-10;/h5H,1-4H2;
InChIKeyUPCLUNNXQQTNBA-UHFFFAOYSA-N
MW394.23 g/mol
LogP-0.09
Rot. Bonds5

About CID 156641977

CID 156641977 (PubChem CID 156641977) has the molecular formula C6H9N4OPoS and a molecular weight of 394.23 g/mol.

Molecular Properties

Compound NameCID 156641977
PubChem CID156641977
Molecular FormulaC6H9N4OPoS
Molecular Weight394.23 g/mol
Exact Mass394.03
IUPAC Name—
SMILESO=C(CC[Po])SCCn1cnnn1
InChIInChI=1S/C6H9N4OS.Po/c1-2-6(11)12-4-3-10-5-7-8-9-10;/h5H,1-4H2;
InChIKeyUPCLUNNXQQTNBA-UHFFFAOYSA-N
XLogP-0.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156641977?
The IUPAC name of CID 156641977 (CID 156641977) is not available.
What is the SMILES notation for CID 156641977?
The canonical SMILES for CID 156641977 is O=C(CC[Po])SCCn1cnnn1.
What is the InChIKey of CID 156641977?
The InChIKey is UPCLUNNXQQTNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N4OS.Po/c1-2-6(11)12-4-3-10-5-7-8-9-10;/h5H,1-4H2;.
What are the key properties of CID 156641977?
CID 156641977 has a molecular weight of 394.23 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156641977 is sourced from PubChem (CID 156641977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).