hydroxymethyl hydrogen sulfate;phosphane;urea

C2H11N2O6PS — CID 161314681

IUPAChydroxymethyl hydrogen sulfate;phosphane;urea
SMILESNC(N)=O.O=S(=O)(O)OCO.P
InChIInChI=1S/CH4N2O.CH4O5S.H3P/c2-1(3)4;2-1-6-7(3,4)5;/h(H4,2,3,4);2H,1H2,(H,3,4,5);1H3
InChIKeyWQHRYYGCVOVHFK-UHFFFAOYSA-N
MW222.16 g/mol
LogP-2.16
Rot. Bonds2

About hydroxymethyl hydrogen sulfate;phosphane;urea

hydroxymethyl hydrogen sulfate;phosphane;urea (PubChem CID 161314681) has the molecular formula C2H11N2O6PS and a molecular weight of 222.16 g/mol. Its IUPAC name is hydroxymethyl hydrogen sulfate;phosphane;urea.

Molecular Properties

Compound Namehydroxymethyl hydrogen sulfate;phosphane;urea
PubChem CID161314681
Molecular FormulaC2H11N2O6PS
Molecular Weight222.16 g/mol
Exact Mass222.01
IUPAC Namehydroxymethyl hydrogen sulfate;phosphane;urea
SMILESNC(N)=O.O=S(=O)(O)OCO.P
InChIInChI=1S/CH4N2O.CH4O5S.H3P/c2-1(3)4;2-1-6-7(3,4)5;/h(H4,2,3,4);2H,1H2,(H,3,4,5);1H3
InChIKeyWQHRYYGCVOVHFK-UHFFFAOYSA-N
XLogP-2.16
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-carbamoylbut-3-enyl hydrogen sulfate
CID 87919864
propyl hydrogen sulfate;sulfane;urea
CID 174898459
bis(hydroxymethyl) sulfate
CID 142405843
guanidine;sulfuric acid;urea
CID 87661004
(2-amino-2-sulfanylideneethyl) hydrogen sulfate
CID 175795767
alumane;sulfuric acid;urea
CID 173346589
2-(carbamoylamino)ethyl hydrogen sulfate
CID 174347909
chloromethyl hydrogen sulfate;thiourea
CID 174353693
ethanesulfonic acid;urea
CID 159375044
ruthenium;urea
CID 161030938
lithium urea
CID 22107644
sodium;hydride;sulfuric acid;urea
CID 175229883

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl hydrogen sulfate;phosphane;urea?
The IUPAC name of hydroxymethyl hydrogen sulfate;phosphane;urea (CID 161314681) is hydroxymethyl hydrogen sulfate;phosphane;urea.
What is the SMILES notation for hydroxymethyl hydrogen sulfate;phosphane;urea?
The canonical SMILES for hydroxymethyl hydrogen sulfate;phosphane;urea is NC(N)=O.O=S(=O)(O)OCO.P.
What is the InChIKey of hydroxymethyl hydrogen sulfate;phosphane;urea?
The InChIKey is WQHRYYGCVOVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4N2O.CH4O5S.H3P/c2-1(3)4;2-1-6-7(3,4)5;/h(H4,2,3,4);2H,1H2,(H,3,4,5);1H3.
What are the key properties of hydroxymethyl hydrogen sulfate;phosphane;urea?
hydroxymethyl hydrogen sulfate;phosphane;urea has a molecular weight of 222.16 g/mol, XLogP of -2.16, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl hydrogen sulfate;phosphane;urea is sourced from PubChem (CID 161314681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).