phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine

C7H18N8O7P2 — CID 174403332

IUPACphosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=P(O)(O)OP(=O)(O)ON1CCNCC1
InChIInChI=1S/C4H12N2O7P2.C3H6N6/c7-14(8,9)13-15(10,11)12-6-3-1-5-2-4-6;4-1-7-2(5)9-3(6)8-1/h5H,1-4H2,(H,10,11)(H2,7,8,9);(H6,4,5,6,7,8,9)
InChIKeyAXVPBLISRJHRPV-UHFFFAOYSA-N
MW388.22 g/mol
LogP-2.35
Rot. Bonds4

About phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine

phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine (PubChem CID 174403332) has the molecular formula C7H18N8O7P2 and a molecular weight of 388.22 g/mol. Its IUPAC name is phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namephosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine
PubChem CID174403332
Molecular FormulaC7H18N8O7P2
Molecular Weight388.22 g/mol
Exact Mass388.08
IUPAC Namephosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=P(O)(O)OP(=O)(O)ON1CCNCC1
InChIInChI=1S/C4H12N2O7P2.C3H6N6/c7-14(8,9)13-15(10,11)12-6-3-1-5-2-4-6;4-1-7-2(5)9-3(6)8-1/h5H,1-4H2,(H,10,11)(H2,7,8,9);(H6,4,5,6,7,8,9)
InChIKeyAXVPBLISRJHRPV-UHFFFAOYSA-N
XLogP-2.35
TPSA245.29 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500388.22
LogP ≤ 5-2.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine (CID 174403332) is phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(N)n1.O=P(O)(O)OP(=O)(O)ON1CCNCC1.
What is the InChIKey of phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine?
The InChIKey is AXVPBLISRJHRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O7P2.C3H6N6/c7-14(8,9)13-15(10,11)12-6-3-1-5-2-4-6;4-1-7-2(5)9-3(6)8-1/h5H,1-4H2,(H,10,11)(H2,7,8,9);(H6,4,5,6,7,8,9).
What are the key properties of phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine?
phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine has a molecular weight of 388.22 g/mol, XLogP of -2.35, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 174403332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).