2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine

C19H38N6O10 — CID 126675042

IUPAC2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine
SMILESC[C@@H](O)C1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)C2O[C@@H]2O[C@H](CN=C(N)N)C(O)C2O)C(N)C(O)[C@@H]1O
InChIInChI=1S/C19H38N6O10/c1-4(26)14-12(30)11(29)8(22)17(33-14)34-15-6(21)2-5(20)9(27)16(15)35-18-13(31)10(28)7(32-18)3-25-19(23)24/h4-18,26-31H,2-3,20-22H2,1H3,(H4,23,24,25)/t4-,5-,6?,7-,8?,9?,10?,11?,12+,13?,14?,15-,16?,17-,18+/m1/s1
InChIKeyBDRSXVJAVFWUBQ-AYSWCDQISA-N
MW510.55 g/mol
LogP-6.95
Rot. Bonds7

About 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine

2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine (PubChem CID 126675042) has the molecular formula C19H38N6O10 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine
PubChem CID126675042
Molecular FormulaC19H38N6O10
Molecular Weight510.55 g/mol
Exact Mass510.26
IUPAC Name2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine
SMILESC[C@@H](O)C1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)C2O[C@@H]2O[C@H](CN=C(N)N)C(O)C2O)C(N)C(O)[C@@H]1O
InChIInChI=1S/C19H38N6O10/c1-4(26)14-12(30)11(29)8(22)17(33-14)34-15-6(21)2-5(20)9(27)16(15)35-18-13(31)10(28)7(32-18)3-25-19(23)24/h4-18,26-31H,2-3,20-22H2,1H3,(H4,23,24,25)/t4-,5-,6?,7-,8?,9?,10?,11?,12+,13?,14?,15-,16?,17-,18+/m1/s1
InChIKeyBDRSXVJAVFWUBQ-AYSWCDQISA-N
XLogP-6.95
TPSA300.76 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 5-6.95
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine with MolForge

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Related Compounds

4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 153047644
(2R,3S,4R,5R,6S)-5-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol;sulfuric acid
CID 127044423
(3S,5S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 159149334
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 135176461
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-2-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-4-butyl-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol;methane
CID 161077961
2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine
CID 161422387
(3S,5S,6S)-5-amino-6-[(1R,3R)-4,6-diamino-2-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118563853
(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 142450601
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine?
The IUPAC name of 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine (CID 126675042) is 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine?
The canonical SMILES for 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine is C[C@@H](O)C1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)C2O[C@@H]2O[C@H](CN=C(N)N)C(O)C2O)C(N)C(O)[C@@H]1O.
What is the InChIKey of 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine?
The InChIKey is BDRSXVJAVFWUBQ-AYSWCDQISA-N. The full InChI is InChI=1S/C19H38N6O10/c1-4(26)14-12(30)11(29)8(22)17(33-14)34-15-6(21)2-5(20)9(27)16(15)35-18-13(31)10(28)7(32-18)3-25-19(23)24/h4-18,26-31H,2-3,20-22H2,1H3,(H4,23,24,25)/t4-,5-,6?,7-,8?,9?,10?,11?,12+,13?,14?,15-,16?,17-,18+/m1/s1.
What are the key properties of 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine?
2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine has a molecular weight of 510.55 g/mol, XLogP of -6.95, 7 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine is sourced from PubChem (CID 126675042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).