tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine

C42H62N10O21 — CID 176536376

IUPACtris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
SMILESNc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1.[H]/N=C(\N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@](O)(CO)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC)[C@@H](N=C(N)N)[C@@H]1O
InChIInChI=1S/C21H41N7O12.3C7H7NO3/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*8-4-1-2-5(7(10)11)6(9)3-4/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*1-3,9H,8H2,(H,10,11)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m0.../s1
InChIKeyDNLLNJSYYNNFBC-CZDSEFAFSA-N
MW1043.01 g/mol
LogP-6.14
Rot. Bonds12

About tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine

tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine (PubChem CID 176536376) has the molecular formula C42H62N10O21 and a molecular weight of 1043.01 g/mol. Its IUPAC name is tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

Compound Nametris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
PubChem CID176536376
Molecular FormulaC42H62N10O21
Molecular Weight1043.01 g/mol
Exact Mass1042.41
IUPAC Nametris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
SMILESNc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1.[H]/N=C(\N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@](O)(CO)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC)[C@@H](N=C(N)N)[C@@H]1O
InChIInChI=1S/C21H41N7O12.3C7H7NO3/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*8-4-1-2-5(7(10)11)6(9)3-4/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*1-3,9H,8H2,(H,10,11)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m0.../s1
InChIKeyDNLLNJSYYNNFBC-CZDSEFAFSA-N
XLogP-6.14
TPSA587.74 Ų
H-Bond Donors23
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.01
LogP ≤ 5-6.14
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine with MolForge

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Related Compounds

1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine
CID 176546691
(2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid
CID 176519403
2-[3-(diaminomethylideneamino)-4-[(2R,4R,5S)-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
CID 123280498
2-[(1R,2R,3S,4S,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,4S,5R)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
CID 117066011
2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
CID 131839581
bis(1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine);sulfuric acid
CID 176524996
2-[(1S,2S,3R,4S,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid
CID 18531098
1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-4-formyl-4-hydroxy-3-[(2S,3S,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
CID 176539453
1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;sulfuric acid
CID 176538947
2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyl-5-tritiooxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
CID 90476026
1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine
CID 176518201
[2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate
CID 176522745

Frequently Asked Questions

What is the IUPAC name of tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?
The IUPAC name of tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine (CID 176536376) is tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.
What is the SMILES notation for tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?
The canonical SMILES for tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine is Nc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1.[H]/N=C(\N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@](O)(CO)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC)[C@@H](N=C(N)N)[C@@H]1O.
What is the InChIKey of tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?
The InChIKey is DNLLNJSYYNNFBC-CZDSEFAFSA-N. The full InChI is InChI=1S/C21H41N7O12.3C7H7NO3/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*8-4-1-2-5(7(10)11)6(9)3-4/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*1-3,9H,8H2,(H,10,11)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m0.../s1.
What are the key properties of tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?
tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine has a molecular weight of 1043.01 g/mol, XLogP of -6.14, 12 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-amino-2-hydroxybenzoic acid);1-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine is sourced from PubChem (CID 176536376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).