2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C25H48F2N6O8 — CID 90702115

IUPAC2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)C(OC2C(NCC(O)C(F)(F)CN)CC(N)C(C3OC(CNCCO)=CCC3N)C2O)OCC1(C)O
InChIInChI=1S/C25H48F2N6O8/c1-24(38)11-39-23(19(37)22(24)31-2)41-21-15(33-9-16(35)25(26,27)10-28)7-14(30)17(18(21)36)20-13(29)4-3-12(40-20)8-32-5-6-34/h3,13-23,31-38H,4-11,28-30H2,1-2H3
InChIKeyWYPGFJXDHUFHSR-UHFFFAOYSA-N
MW598.69 g/mol
LogP-4.37
Rot. Bonds13

About 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 90702115) has the molecular formula C25H48F2N6O8 and a molecular weight of 598.69 g/mol. Its IUPAC name is 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

Compound Name2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
PubChem CID90702115
Molecular FormulaC25H48F2N6O8
Molecular Weight598.69 g/mol
Exact Mass598.35
IUPAC Name2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)C(OC2C(NCC(O)C(F)(F)CN)CC(N)C(C3OC(CNCCO)=CCC3N)C2O)OCC1(C)O
InChIInChI=1S/C25H48F2N6O8/c1-24(38)11-39-23(19(37)22(24)31-2)41-21-15(33-9-16(35)25(26,27)10-28)7-14(30)17(18(21)36)20-13(29)4-3-12(40-20)8-32-5-6-34/h3,13-23,31-38H,4-11,28-30H2,1-2H3
InChIKeyWYPGFJXDHUFHSR-UHFFFAOYSA-N
XLogP-4.37
TPSA242.99 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 5-4.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The IUPAC name of 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 90702115) is 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.
What is the SMILES notation for 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The canonical SMILES for 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CNC1C(O)C(OC2C(NCC(O)C(F)(F)CN)CC(N)C(C3OC(CNCCO)=CCC3N)C2O)OCC1(C)O.
What is the InChIKey of 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The InChIKey is WYPGFJXDHUFHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48F2N6O8/c1-24(38)11-39-23(19(37)22(24)31-2)41-21-15(33-9-16(35)25(26,27)10-28)7-14(30)17(18(21)36)20-13(29)4-3-12(40-20)8-32-5-6-34/h3,13-23,31-38H,4-11,28-30H2,1-2H3.
What are the key properties of 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 598.69 g/mol, XLogP of -4.37, 13 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-[(4-amino-3,3-difluoro-2-hydroxybutyl)amino]-3-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 90702115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).