calcium;(carbamoylamino) dihydrogen phosphate;hydride

CH7CaN2O5P — CID 174794856

IUPACcalcium;(carbamoylamino) dihydrogen phosphate;hydride
SMILESNC(=O)NOP(=O)(O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/CH5N2O5P.Ca.2H/c2-1(4)3-8-9(5,6)7;;;/h(H3,2,3,4)(H2,5,6,7);;;/q;+2;2*-1
InChIKeyDTPAFUJMFBDTDM-UHFFFAOYSA-N
MW198.13 g/mol
LogP-1.48
Rot. Bonds2

About calcium;(carbamoylamino) dihydrogen phosphate;hydride

calcium;(carbamoylamino) dihydrogen phosphate;hydride (PubChem CID 174794856) has the molecular formula CH7CaN2O5P and a molecular weight of 198.13 g/mol. Its IUPAC name is calcium;(carbamoylamino) dihydrogen phosphate;hydride.

Molecular Properties

Compound Namecalcium;(carbamoylamino) dihydrogen phosphate;hydride
PubChem CID174794856
Molecular FormulaCH7CaN2O5P
Molecular Weight198.13 g/mol
Exact Mass197.97
IUPAC Namecalcium;(carbamoylamino) dihydrogen phosphate;hydride
SMILESNC(=O)NOP(=O)(O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/CH5N2O5P.Ca.2H/c2-1(4)3-8-9(5,6)7;;;/h(H3,2,3,4)(H2,5,6,7);;;/q;+2;2*-1
InChIKeyDTPAFUJMFBDTDM-UHFFFAOYSA-N
XLogP-1.48
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(carbamoylamino) dihydrogen phosphate
CID 57166645
amino (carbamoylamino) hydrogen phosphate
CID 174817337
potassium;azane;(carbamoylamino) hydrogen phosphate
CID 173033502
Carbamic acid, monoanhydride with phosphoric acid, dilithium salt
CID 87130155
sodium;hydride;phosphono carbamate
CID 173413043
bis(carbamoylamino) propyl phosphate
CID 88818411
calcium;hydride;hydroxy dihydrogen phosphate
CID 174606919
pentacalcium;hydride;phosphono dihydrogen phosphate
CID 173269234
hexacalcium;diphosphono carbonate;hydride
CID 173199692
phosphoric acid;sulfanylurea
CID 118224142
(phosphanylamino) dihydrogen phosphate
CID 151875786
[[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate
CID 173077552

Frequently Asked Questions

What is the IUPAC name of calcium;(carbamoylamino) dihydrogen phosphate;hydride?
The IUPAC name of calcium;(carbamoylamino) dihydrogen phosphate;hydride (CID 174794856) is calcium;(carbamoylamino) dihydrogen phosphate;hydride.
What is the SMILES notation for calcium;(carbamoylamino) dihydrogen phosphate;hydride?
The canonical SMILES for calcium;(carbamoylamino) dihydrogen phosphate;hydride is NC(=O)NOP(=O)(O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(carbamoylamino) dihydrogen phosphate;hydride?
The InChIKey is DTPAFUJMFBDTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/CH5N2O5P.Ca.2H/c2-1(4)3-8-9(5,6)7;;;/h(H3,2,3,4)(H2,5,6,7);;;/q;+2;2*-1.
What are the key properties of calcium;(carbamoylamino) dihydrogen phosphate;hydride?
calcium;(carbamoylamino) dihydrogen phosphate;hydride has a molecular weight of 198.13 g/mol, XLogP of -1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(carbamoylamino) dihydrogen phosphate;hydride is sourced from PubChem (CID 174794856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).