[[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate

C6H9NO8P2-2 — CID 91819953

IUPAC[[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate
SMILES[NH3+]Cc1cc(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)/p-2
InChIKeyCWYTWLWLMJSIBB-UHFFFAOYSA-L
MW285.08 g/mol
LogP-2.15
Rot. Bonds6

About [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate

[[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 91819953) has the molecular formula C6H9NO8P2-2 and a molecular weight of 285.08 g/mol. Its IUPAC name is [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate
PubChem CID91819953
Molecular FormulaC6H9NO8P2-2
Molecular Weight285.08 g/mol
Exact Mass284.98
IUPAC Name[[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate
SMILES[NH3+]Cc1cc(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)/p-2
InChIKeyCWYTWLWLMJSIBB-UHFFFAOYSA-L
XLogP-2.15
TPSA162.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(Aminomethyl)-3-furanmethanol phosphate
CID 25200570
(5-(Aminomethyl)-3-furyl)methyl phosphate
CID 25244004
[5-(Aminomethyl)-3-furyl]methyl diphosphate
CID 91819954
5-(Aminomethyl)furan-3-carboxylic acid
CID 715173
(4-Methylfuran-2-yl)methanamine
CID 14677545
Methyl 5-(aminomethyl)furan-3-carboxylate hydrochloride
CID 126796989
2-(Aminomethyl)-4-(hydroxymethyl)furan
CID 195093
Methyl 5-(aminomethyl)furan-3-carboxylate
CID 104607886
N-diethoxyphosphoryl-1-(furan-2-yl)methanamine
CID 264994
5-(Azaniumylmethyl)furan-3-carboxylate
CID 6926210
[Diethoxyphosphoryl-(furan-2-yl)-methyl]-amine
CID 11276339
Ethyl 4-(diethoxyphosphorylmethyl)-5-(amino-methyl)-3-furoate
CID 133064380

Frequently Asked Questions

What is the IUPAC name of [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate?
The IUPAC name of [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate (CID 91819953) is [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate is [NH3+]Cc1cc(COP(=O)([O-])OP(=O)([O-])[O-])co1.
What is the InChIKey of [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate?
The InChIKey is CWYTWLWLMJSIBB-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate?
[[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 285.08 g/mol, XLogP of -2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 91819953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).