[[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol

C21H34N10O8 — CID 59409292

IUPAC[[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol
SMILESOCNc1nc(CCC2OCC3(CO2)COC(CCc2nc(NCO)nc(NCO)n2)OC3)nc(NCO)n1
InChIInChI=1S/C21H34N10O8/c32-9-22-17-26-13(27-18(30-17)23-10-33)1-3-15-36-5-21(6-37-15)7-38-16(39-8-21)4-2-14-28-19(24-11-34)31-20(29-14)25-12-35/h15-16,32-35H,1-12H2,(H2,22,23,26,27,30)(H2,24,25,28,29,31)
InChIKeyYFZFCKNDHXOAGB-UHFFFAOYSA-N
MW554.57 g/mol
LogP-2.20
Rot. Bonds14

About [[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol

[[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol (PubChem CID 59409292) has the molecular formula C21H34N10O8 and a molecular weight of 554.57 g/mol. Its IUPAC name is [[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol.

Molecular Properties

Compound Name[[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol
PubChem CID59409292
Molecular FormulaC21H34N10O8
Molecular Weight554.57 g/mol
Exact Mass554.26
IUPAC Name[[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol
SMILESOCNc1nc(CCC2OCC3(CO2)COC(CCc2nc(NCO)nc(NCO)n2)OC3)nc(NCO)n1
InChIInChI=1S/C21H34N10O8/c32-9-22-17-26-13(27-18(30-17)23-10-33)1-3-15-36-5-21(6-37-15)7-38-16(39-8-21)4-2-14-28-19(24-11-34)31-20(29-14)25-12-35/h15-16,32-35H,1-12H2,(H2,22,23,26,27,30)(H2,24,25,28,29,31)
InChIKeyYFZFCKNDHXOAGB-UHFFFAOYSA-N
XLogP-2.20
TPSA243.30 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 5-2.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol?
The IUPAC name of [[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol (CID 59409292) is [[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol.
What is the SMILES notation for [[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol?
The canonical SMILES for [[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol is OCNc1nc(CCC2OCC3(CO2)COC(CCc2nc(NCO)nc(NCO)n2)OC3)nc(NCO)n1.
What is the InChIKey of [[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol?
The InChIKey is YFZFCKNDHXOAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N10O8/c32-9-22-17-26-13(27-18(30-17)23-10-33)1-3-15-36-5-21(6-37-15)7-38-16(39-8-21)4-2-14-28-19(24-11-34)31-20(29-14)25-12-35/h15-16,32-35H,1-12H2,(H2,22,23,26,27,30)(H2,24,25,28,29,31).
What are the key properties of [[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol?
[[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol has a molecular weight of 554.57 g/mol, XLogP of -2.20, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[3-[2-[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-6-(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol is sourced from PubChem (CID 59409292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).