[5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate

C6H11NO8P2 — CID 91819954

IUPAC[5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate
SMILESNCc1cc(COP(=O)(O)OP(=O)(O)O)co1
InChIInChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)
InChIKeyCWYTWLWLMJSIBB-UHFFFAOYSA-N
MW287.10 g/mol
LogP0.46
Rot. Bonds6

About [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate

[5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate (PubChem CID 91819954) has the molecular formula C6H11NO8P2 and a molecular weight of 287.10 g/mol. Its IUPAC name is [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate
PubChem CID91819954
Molecular FormulaC6H11NO8P2
Molecular Weight287.10 g/mol
Exact Mass287.00
IUPAC Name[5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate
SMILESNCc1cc(COP(=O)(O)OP(=O)(O)O)co1
InChIInChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)
InChIKeyCWYTWLWLMJSIBB-UHFFFAOYSA-N
XLogP0.46
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate (CID 91819954) is [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate is NCc1cc(COP(=O)(O)OP(=O)(O)O)co1.
What is the InChIKey of [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate?
The InChIKey is CWYTWLWLMJSIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10).
What are the key properties of [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate?
[5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate has a molecular weight of 287.10 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 91819954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).