1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine

C14H30N8O6 — CID 176533790

IUPAC1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine
SMILES[H]/N=C(\N)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O
InChIInChI=1S/C14H30N8O6/c15-3-1-4(22-14(19)20)7(23)10(26)11(3)28-12-6(16)9(25)8(24)5(27-12)2-21-13(17)18/h3-12,23-26H,1-2,15-16H2,(H4,17,18,21)(H4,19,20,22)/t3-,4+,5+,6+,7-,8+,9+,10+,11+,12+/m0/s1
InChIKeyZBEMHHMOLKBOBQ-KXJULSOVSA-N
MW406.44 g/mol
LogP-6.28
Rot. Bonds5

About 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine

1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine (PubChem CID 176533790) has the molecular formula C14H30N8O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine
PubChem CID176533790
Molecular FormulaC14H30N8O6
Molecular Weight406.44 g/mol
Exact Mass406.23
IUPAC Name1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine
SMILES[H]/N=C(\N)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O
InChIInChI=1S/C14H30N8O6/c15-3-1-4(22-14(19)20)7(23)10(26)11(3)28-12-6(16)9(25)8(24)5(27-12)2-21-13(17)18/h3-12,23-26H,1-2,15-16H2,(H4,17,18,21)(H4,19,20,22)/t3-,4+,5+,6+,7-,8+,9+,10+,11+,12+/m0/s1
InChIKeyZBEMHHMOLKBOBQ-KXJULSOVSA-N
XLogP-6.28
TPSA277.72 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 5-6.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
(3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 174000519
5-amino-6-[6-amino-4-(ethylamino)-2,3-dihydroxycyclohexyl]oxy-2-(methylaminomethyl)oxane-3,4-diol
CID 70795905
(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
(2S)-4-amino-N-[(1R,2R,4R)-5-amino-4-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 118566206
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178
2-[(1S,2R,3R,4S,5R)-5-amino-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxycyclohexyl]guanidine
CID 23645958
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CID 44558870
(2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(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-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide
CID 89137890
(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
(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2,3-dihydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 167615692

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine?
The IUPAC name of 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine (CID 176533790) is 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine.
What is the SMILES notation for 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine?
The canonical SMILES for 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine is [H]/N=C(\N)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine?
The InChIKey is ZBEMHHMOLKBOBQ-KXJULSOVSA-N. The full InChI is InChI=1S/C14H30N8O6/c15-3-1-4(22-14(19)20)7(23)10(26)11(3)28-12-6(16)9(25)8(24)5(27-12)2-21-13(17)18/h3-12,23-26H,1-2,15-16H2,(H4,17,18,21)(H4,19,20,22)/t3-,4+,5+,6+,7-,8+,9+,10+,11+,12+/m0/s1.
What are the key properties of 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine?
1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine has a molecular weight of 406.44 g/mol, XLogP of -6.28, 5 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]guanidine is sourced from PubChem (CID 176533790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).