4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C18H36N4O12 — CID 58133579

IUPAC4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESNC1C(O)C(CO)OC(OC2C(N)C(O)C(N)C(OC3OC(CO)C(O)C(O)C3N)C2O)C1O
InChIInChI=1S/C18H36N4O12/c19-5-9(25)3(1-23)32-18(13(5)29)34-16-7(21)11(27)6(20)15(14(16)30)33-17-8(22)12(28)10(26)4(2-24)31-17/h3-18,23-30H,1-2,19-22H2
InChIKeyBVPCTRKJESHLPN-UHFFFAOYSA-N
MW500.50 g/mol
LogP-8.32
Rot. Bonds6

About 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 58133579) has the molecular formula C18H36N4O12 and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID58133579
Molecular FormulaC18H36N4O12
Molecular Weight500.50 g/mol
Exact Mass500.23
IUPAC Name4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESNC1C(O)C(CO)OC(OC2C(N)C(O)C(N)C(OC3OC(CO)C(O)C(O)C3N)C2O)C1O
InChIInChI=1S/C18H36N4O12/c19-5-9(25)3(1-23)32-18(13(5)29)34-16-7(21)11(27)6(20)15(14(16)30)33-17-8(22)12(28)10(26)4(2-24)31-17/h3-18,23-30H,1-2,19-22H2
InChIKeyBVPCTRKJESHLPN-UHFFFAOYSA-N
XLogP-8.32
TPSA302.84 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 5-8.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 42630793
(1R,2R,3S,4S,5S,6R)-5-amino-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
CID 101491035
(2R,6R)-5-amino-2-(aminomethyl)-6-[(4R,6S)-4,6-diamino-3-[(2S,4S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118518941
5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 3040441
(3S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118213734
(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25202222
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139589110
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67874943
(2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 163097715
5-amino-6-[5-amino-6-[5-amino-6-[6-[6-[6-[5-amino-6-[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 155886453
(1R,2R,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxycyclohexane-1,2,3,5-tetrol
CID 10476643
(3S,4S,6S)-5-amino-6-[(3S,4S,6S)-5-amino-6-[(3S,4S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 121391399

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 58133579) is 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NC1C(O)C(CO)OC(OC2C(N)C(O)C(N)C(OC3OC(CO)C(O)C(O)C3N)C2O)C1O.
What is the InChIKey of 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is BVPCTRKJESHLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O12/c19-5-9(25)3(1-23)32-18(13(5)29)34-16-7(21)11(27)6(20)15(14(16)30)33-17-8(22)12(28)10(26)4(2-24)31-17/h3-18,23-30H,1-2,19-22H2.
What are the key properties of 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 500.50 g/mol, XLogP of -8.32, 6 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 58133579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).