[5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C8H16N3O8P — CID 154

IUPAC[5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(CNC=O)=NC1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)
InChIKeyPMCOGCVKOAOZQM-UHFFFAOYSA-N
MW313.20 g/mol
LogP-3.35
Rot. Bonds7

About [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 154) has the molecular formula C8H16N3O8P and a molecular weight of 313.20 g/mol. Its IUPAC name is [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID154
Molecular FormulaC8H16N3O8P
Molecular Weight313.20 g/mol
Exact Mass313.07
IUPAC Name[5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(CNC=O)=NC1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)
InChIKeyPMCOGCVKOAOZQM-UHFFFAOYSA-N
XLogP-3.35
TPSA183.93 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.20
LogP ≤ 5-3.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 154) is [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(CNC=O)=NC1OC(COP(=O)(O)O)C(O)C1O.
What is the InChIKey of [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is PMCOGCVKOAOZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17).
What are the key properties of [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 313.20 g/mol, XLogP of -3.35, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).