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

C27H45N5O7 — CID 3047259

IUPAC2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)C(OC2C(N)CC(N)C(OC3OCC(CNCCc4ccccc4)=CC3N)C2O)OCC1(C)O
InChIInChI=1S/C27H45N5O7/c1-27(35)14-37-26(21(34)24(27)31-2)39-23-18(29)11-17(28)22(20(23)33)38-25-19(30)10-16(13-36-25)12-32-9-8-15-6-4-3-5-7-15/h3-7,10,17-26,31-35H,8-9,11-14,28-30H2,1-2H3
InChIKeyCLSZVMOTQABOOV-UHFFFAOYSA-N
MW551.69 g/mol
LogP-2.33
Rot. Bonds10

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

2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 3047259) has the molecular formula C27H45N5O7 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

Compound Name2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
PubChem CID3047259
Molecular FormulaC27H45N5O7
Molecular Weight551.69 g/mol
Exact Mass551.33
IUPAC Name2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)C(OC2C(N)CC(N)C(OC3OCC(CNCCc4ccccc4)=CC3N)C2O)OCC1(C)O
InChIInChI=1S/C27H45N5O7/c1-27(35)14-37-26(21(34)24(27)31-2)39-23-18(29)11-17(28)22(20(23)33)38-25-19(30)10-16(13-36-25)12-32-9-8-15-6-4-3-5-7-15/h3-7,10,17-26,31-35H,8-9,11-14,28-30H2,1-2H3
InChIKeyCLSZVMOTQABOOV-UHFFFAOYSA-N
XLogP-2.33
TPSA199.73 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 5-2.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The IUPAC name of 2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 3047259) is 2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.
What is the SMILES notation for 2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The canonical SMILES for 2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CNC1C(O)C(OC2C(N)CC(N)C(OC3OCC(CNCCc4ccccc4)=CC3N)C2O)OCC1(C)O.
What is the InChIKey of 2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The InChIKey is CLSZVMOTQABOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O7/c1-27(35)14-37-26(21(34)24(27)31-2)39-23-18(29)11-17(28)22(20(23)33)38-25-19(30)10-16(13-36-25)12-32-9-8-15-6-4-3-5-7-15/h3-7,10,17-26,31-35H,8-9,11-14,28-30H2,1-2H3.
What are the key properties of 2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 551.69 g/mol, XLogP of -2.33, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 3047259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).