carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium

C12H27N2O7PY-2 — CID 58846880

IUPACcarbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium
SMILES[CH2-]NCCC(=O)NCCOP(=O)(O)OCC(COC)OC.[CH3-].[Y]
InChIInChI=1S/C11H24N2O7P.CH3.Y/c1-12-5-4-11(14)13-6-7-19-21(15,16)20-9-10(18-3)8-17-2;;/h10,12H,1,4-9H2,2-3H3,(H,13,14)(H,15,16);1H3;/q2*-1;
InChIKeyMWDVRCIILWKKJL-UHFFFAOYSA-N
MW431.24 g/mol
LogP0.12
Rot. Bonds13

About carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium

carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium (PubChem CID 58846880) has the molecular formula C12H27N2O7PY-2 and a molecular weight of 431.24 g/mol. Its IUPAC name is carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium.

Molecular Properties

Compound Namecarbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium
PubChem CID58846880
Molecular FormulaC12H27N2O7PY-2
Molecular Weight431.24 g/mol
Exact Mass431.06
IUPAC Namecarbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium
SMILES[CH2-]NCCC(=O)NCCOP(=O)(O)OCC(COC)OC.[CH3-].[Y]
InChIInChI=1S/C11H24N2O7P.CH3.Y/c1-12-5-4-11(14)13-6-7-19-21(15,16)20-9-10(18-3)8-17-2;;/h10,12H,1,4-9H2,2-3H3,(H,13,14)(H,15,16);1H3;/q2*-1;
InChIKeyMWDVRCIILWKKJL-UHFFFAOYSA-N
XLogP0.12
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium?
The IUPAC name of carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium (CID 58846880) is carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium.
What is the SMILES notation for carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium?
The canonical SMILES for carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium is [CH2-]NCCC(=O)NCCOP(=O)(O)OCC(COC)OC.[CH3-].[Y].
What is the InChIKey of carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium?
The InChIKey is MWDVRCIILWKKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O7P.CH3.Y/c1-12-5-4-11(14)13-6-7-19-21(15,16)20-9-10(18-3)8-17-2;;/h10,12H,1,4-9H2,2-3H3,(H,13,14)(H,15,16);1H3;/q2*-1;.
What are the key properties of carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium?
carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium has a molecular weight of 431.24 g/mol, XLogP of 0.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2,3-dimethoxypropyl 2-[3-(methanidylamino)propanoylamino]ethyl hydrogen phosphate;yttrium is sourced from PubChem (CID 58846880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).