CID 172708818

C4H21N9O10P3S2+ — CID 172708818

IUPAC—
SMILESN=C=O.N=C=S.NC(N)=O.NC(N)=S.NP(N)(N)=O.O=P(O)(O)O.O=[P+](O)O
InChIInChI=1S/CH4N2O.CH4N2S.CHNO.CHNS.H6N3OP.H3O4P.HO3P/c2*2-1(3)4;2*2-1-3;2*1-5(2,3)4;1-4(2)3/h2*(H4,2,3,4);2*2H;(H6,1,2,3,4);(H3,1,2,3,4);(H-,1,2,3)/p+1
InChIKeyZANNFYUFPPMLIP-UHFFFAOYSA-O
MW512.32 g/mol
LogP-3.55
Rot. Bonds

About CID 172708818

CID 172708818 (PubChem CID 172708818) has the molecular formula C4H21N9O10P3S2+ and a molecular weight of 512.32 g/mol.

Molecular Properties

Compound NameCID 172708818
PubChem CID172708818
Molecular FormulaC4H21N9O10P3S2+
Molecular Weight512.32 g/mol
Exact Mass512.01
IUPAC Name—
SMILESN=C=O.N=C=S.NC(N)=O.NC(N)=S.NP(N)(N)=O.O=P(O)(O)O.O=[P+](O)O
InChIInChI=1S/CH4N2O.CH4N2S.CHNO.CHNS.H6N3OP.H3O4P.HO3P/c2*2-1(3)4;2*2-1-3;2*1-5(2,3)4;1-4(2)3/h2*(H4,2,3,4);2*2H;(H6,1,2,3,4);(H3,1,2,3,4);(H-,1,2,3)/p+1
InChIKeyZANNFYUFPPMLIP-UHFFFAOYSA-O
XLogP-3.55
TPSA416.34 Ų
H-Bond Donors14
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 5-3.55
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

isothiocyanic acid;phosphoric acid
CID 87093486
isocyanic acid;phosphoric acid
CID 174655162
dihydroxy(oxo)phosphanium;phosphoric acid;zirconium
CID 173299921
CID 162132831
CID 162132831
thiourea;urea
CID 22007323
dihydroxy(oxo)phosphanium;oxophosphanium;phosphoric acid
CID 162249587
cyanamide;phosphoric acid;urea
CID 175480992
aminophosphonic acid;dihydroxy(oxo)phosphanium;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;trihydroxy(sulfanylidene)-λ5-phosphane
CID 159189351
amino-hydroxy-oxophosphanium;aminophosphonic acid
CID 161400916
bis(guanidine);isocyanic acid
CID 172753985
formaldehyde;thiourea;urea
CID 159001736
difluorophosphinic acid;isocyanic acid;oxalic acid
CID 175202268

Frequently Asked Questions

What is the IUPAC name of CID 172708818?
The IUPAC name of CID 172708818 (CID 172708818) is not available.
What is the SMILES notation for CID 172708818?
The canonical SMILES for CID 172708818 is N=C=O.N=C=S.NC(N)=O.NC(N)=S.NP(N)(N)=O.O=P(O)(O)O.O=[P+](O)O.
What is the InChIKey of CID 172708818?
The InChIKey is ZANNFYUFPPMLIP-UHFFFAOYSA-O. The full InChI is InChI=1S/CH4N2O.CH4N2S.CHNO.CHNS.H6N3OP.H3O4P.HO3P/c2*2-1(3)4;2*2-1-3;2*1-5(2,3)4;1-4(2)3/h2*(H4,2,3,4);2*2H;(H6,1,2,3,4);(H3,1,2,3,4);(H-,1,2,3)/p+1.
What are the key properties of CID 172708818?
CID 172708818 has a molecular weight of 512.32 g/mol, XLogP of -3.55, 0 rotatable bonds, 14 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172708818 is sourced from PubChem (CID 172708818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).