(2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol

C14H28N2O7 — CID 174021220

IUPAC(2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol
SMILESCC(C)[C@@H]1O[C@H](CO)C(OC2O[C@@H](CN)C(O)C(O)C2N)C1O
InChIInChI=1S/C14H28N2O7/c1-5(2)12-11(20)13(7(4-17)21-12)23-14-8(16)10(19)9(18)6(3-15)22-14/h5-14,17-20H,3-4,15-16H2,1-2H3/t6-,7+,8?,9?,10?,11?,12-,13?,14?/m0/s1
InChIKeyPNLBNIGDVHKEND-AZLIHOLPSA-N
MW336.39 g/mol
LogP-3.12
Rot. Bonds5

About (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol

(2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 174021220) has the molecular formula C14H28N2O7 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol
PubChem CID174021220
Molecular FormulaC14H28N2O7
Molecular Weight336.39 g/mol
Exact Mass336.19
IUPAC Name(2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol
SMILESCC(C)[C@@H]1O[C@H](CO)C(OC2O[C@@H](CN)C(O)C(O)C2N)C1O
InChIInChI=1S/C14H28N2O7/c1-5(2)12-11(20)13(7(4-17)21-12)23-14-8(16)10(19)9(18)6(3-15)22-14/h5-14,17-20H,3-4,15-16H2,1-2H3/t6-,7+,8?,9?,10?,11?,12-,13?,14?/m0/s1
InChIKeyPNLBNIGDVHKEND-AZLIHOLPSA-N
XLogP-3.12
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxyoxane-3,4-diol
CID 168793330
(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
(6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(6R)-3,5-diamino-2,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 70863978
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 71307092
(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,3R,4R)-4,6-diamino-2-[(3S,4R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118213768
(2R,3R,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124762242
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,6S)-4,6-diamino-2-[(2S,3S,4S,5R)-4-[(3S,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 50986323
(2S,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4S,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3S,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 98106378
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 24871322
(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124858522
(3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 71068079
(3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 70799044

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol (CID 174021220) is (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol is CC(C)[C@@H]1O[C@H](CO)C(OC2O[C@@H](CN)C(O)C(O)C2N)C1O.
What is the InChIKey of (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol?
The InChIKey is PNLBNIGDVHKEND-AZLIHOLPSA-N. The full InChI is InChI=1S/C14H28N2O7/c1-5(2)12-11(20)13(7(4-17)21-12)23-14-8(16)10(19)9(18)6(3-15)22-14/h5-14,17-20H,3-4,15-16H2,1-2H3/t6-,7+,8?,9?,10?,11?,12-,13?,14?/m0/s1.
What are the key properties of (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol?
(2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 336.39 g/mol, XLogP of -3.12, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 174021220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).