CID 66847635

C13H27N2Na2O9P — CID 66847635

IUPAC—
SMILESNNC(=O)CCCCCO[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O.[Na].[Na]
InChIInChI=1S/C13H27N2O9P.2Na/c14-15-9(16)4-2-1-3-6-23-13-12(19)11(18)10(17)8(24-13)5-7-25(20,21)22;;/h8,10-13,17-19H,1-7,14H2,(H,15,16)(H2,20,21,22);;/t8-,10-,11+,12+,13+;;/m1../s1
InChIKeyAHWWDINEYCPXFX-KMGJVPEMSA-N
MW432.32 g/mol
LogP-2.83
Rot. Bonds10

About CID 66847635

CID 66847635 (PubChem CID 66847635) has the molecular formula C13H27N2Na2O9P and a molecular weight of 432.32 g/mol.

Molecular Properties

Compound NameCID 66847635
PubChem CID66847635
Molecular FormulaC13H27N2Na2O9P
Molecular Weight432.32 g/mol
Exact Mass432.12
IUPAC Name—
SMILESNNC(=O)CCCCCO[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O.[Na].[Na]
InChIInChI=1S/C13H27N2O9P.2Na/c14-15-9(16)4-2-1-3-6-23-13-12(19)11(18)10(17)8(24-13)5-7-25(20,21)22;;/h8,10-13,17-19H,1-7,14H2,(H,15,16)(H2,20,21,22);;/t8-,10-,11+,12+,13+;;/m1../s1
InChIKeyAHWWDINEYCPXFX-KMGJVPEMSA-N
XLogP-2.83
TPSA191.80 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 5-2.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
6-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanehydrazide
CID 10841724
2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid
CID 155621126
2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium
CID 159279467
N-(2-aminoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 10664588
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 11783856
N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 22806755
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
5-(oxetan-3-yloxy)pentanehydrazide
CID 102608461
2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628

Frequently Asked Questions

What is the IUPAC name of CID 66847635?
The IUPAC name of CID 66847635 (CID 66847635) is not available.
What is the SMILES notation for CID 66847635?
The canonical SMILES for CID 66847635 is NNC(=O)CCCCCO[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O.[Na].[Na].
What is the InChIKey of CID 66847635?
The InChIKey is AHWWDINEYCPXFX-KMGJVPEMSA-N. The full InChI is InChI=1S/C13H27N2O9P.2Na/c14-15-9(16)4-2-1-3-6-23-13-12(19)11(18)10(17)8(24-13)5-7-25(20,21)22;;/h8,10-13,17-19H,1-7,14H2,(H,15,16)(H2,20,21,22);;/t8-,10-,11+,12+,13+;;/m1../s1.
What are the key properties of CID 66847635?
CID 66847635 has a molecular weight of 432.32 g/mol, XLogP of -2.83, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66847635 is sourced from PubChem (CID 66847635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).