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

C19H37N5O6 — CID 14008964

IUPAC2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)C(OC2C(N)CC(N)C(C3OC(CN)=CCC3N)C2O)OCC1(C)O
InChIInChI=1S/C19H37N5O6/c1-19(27)7-28-18(14(26)17(19)24-2)30-16-11(23)5-10(22)12(13(16)25)15-9(21)4-3-8(6-20)29-15/h3,9-18,24-27H,4-7,20-23H2,1-2H3
InChIKeyRVDMOJHBCKSCLB-UHFFFAOYSA-N
MW431.53 g/mol
LogP-3.58
Rot. Bonds5

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

2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 14008964) has the molecular formula C19H37N5O6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

Compound Name2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
PubChem CID14008964
Molecular FormulaC19H37N5O6
Molecular Weight431.53 g/mol
Exact Mass431.27
IUPAC Name2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)C(OC2C(N)CC(N)C(C3OC(CN)=CCC3N)C2O)OCC1(C)O
InChIInChI=1S/C19H37N5O6/c1-19(27)7-28-18(14(26)17(19)24-2)30-16-11(23)5-10(22)12(13(16)25)15-9(21)4-3-8(6-20)29-15/h3,9-18,24-27H,4-7,20-23H2,1-2H3
InChIKeyRVDMOJHBCKSCLB-UHFFFAOYSA-N
XLogP-3.58
TPSA204.49 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500431.53
LogP ≤ 5-3.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-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-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The IUPAC name of 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 14008964) is 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-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-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The canonical SMILES for 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CNC1C(O)C(OC2C(N)CC(N)C(C3OC(CN)=CCC3N)C2O)OCC1(C)O.
What is the InChIKey of 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The InChIKey is RVDMOJHBCKSCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O6/c1-19(27)7-28-18(14(26)17(19)24-2)30-16-11(23)5-10(22)12(13(16)25)15-9(21)4-3-8(6-20)29-15/h3,9-18,24-27H,4-7,20-23H2,1-2H3.
What are the key properties of 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 431.53 g/mol, XLogP of -3.58, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 14008964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).