[[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate

C18H33N9O9 — CID 59409293

IUPAC[[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate
SMILESO=C(CCNCO)OCNc1nc(NCOC(=O)CCNCO)nc(NCOC(=O)CCNCO)n1
InChIInChI=1S/C18H33N9O9/c28-7-19-4-1-13(31)34-10-22-16-25-17(23-11-35-14(32)2-5-20-8-29)27-18(26-16)24-12-36-15(33)3-6-21-9-30/h19-21,28-30H,1-12H2,(H3,22,23,24,25,26,27)
InChIKeyUJQNYMOMIRPBDJ-UHFFFAOYSA-N
MW519.52 g/mol
LogP-3.60
Rot. Bonds21

About [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate

[[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate (PubChem CID 59409293) has the molecular formula C18H33N9O9 and a molecular weight of 519.52 g/mol. Its IUPAC name is [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate.

Molecular Properties

Compound Name[[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate
PubChem CID59409293
Molecular FormulaC18H33N9O9
Molecular Weight519.52 g/mol
Exact Mass519.24
IUPAC Name[[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate
SMILESO=C(CCNCO)OCNc1nc(NCOC(=O)CCNCO)nc(NCOC(=O)CCNCO)n1
InChIInChI=1S/C18H33N9O9/c28-7-19-4-1-13(31)34-10-22-16-25-17(23-11-35-14(32)2-5-20-8-29)27-18(26-16)24-12-36-15(33)3-6-21-9-30/h19-21,28-30H,1-12H2,(H3,22,23,24,25,26,27)
InChIKeyUJQNYMOMIRPBDJ-UHFFFAOYSA-N
XLogP-3.60
TPSA250.44 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 5-3.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate?
The IUPAC name of [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate (CID 59409293) is [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate.
What is the SMILES notation for [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate?
The canonical SMILES for [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate is O=C(CCNCO)OCNc1nc(NCOC(=O)CCNCO)nc(NCOC(=O)CCNCO)n1.
What is the InChIKey of [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate?
The InChIKey is UJQNYMOMIRPBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N9O9/c28-7-19-4-1-13(31)34-10-22-16-25-17(23-11-35-14(32)2-5-20-8-29)27-18(26-16)24-12-36-15(33)3-6-21-9-30/h19-21,28-30H,1-12H2,(H3,22,23,24,25,26,27).
What are the key properties of [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate?
[[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate has a molecular weight of 519.52 g/mol, XLogP of -3.60, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[3-(hydroxymethylamino)propanoyloxymethylamino]-1,3,5-triazin-2-yl]amino]methyl 3-(hydroxymethylamino)propanoate is sourced from PubChem (CID 59409293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).