2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine

C22H41N7O11 — CID 59098378

IUPAC2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine
SMILESCNC1[C@@H](O)[C@@H](O)C(CO)C[C@H]1OC1[C@H](O[C@@H]2C(O)[C@H](O)C(N=C(N)N)C(O)[C@@H]2N=C(N)N)O[C@H](C)[C@@]1(O)C=O
InChIInChI=1S/C22H41N7O11/c1-6-22(37,5-31)18(39-8-3-7(4-30)12(32)14(34)9(8)27-2)19(38-6)40-17-11(29-21(25)26)13(33)10(28-20(23)24)15(35)16(17)36/h5-19,27,30,32-37H,3-4H2,1-2H3,(H4,23,24,28)(H4,25,26,29)/t6-,7?,8-,9?,10?,11+,12+,13?,14-,15-,16?,17+,18?,19+,22+/m1/s1
InChIKeyIXSVDQLBJNIGBE-QCBGBOQGSA-N
MW579.61 g/mol
LogP-7.50
Rot. Bonds9

About 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine

2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine (PubChem CID 59098378) has the molecular formula C22H41N7O11 and a molecular weight of 579.61 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

Compound Name2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine
PubChem CID59098378
Molecular FormulaC22H41N7O11
Molecular Weight579.61 g/mol
Exact Mass579.29
IUPAC Name2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine
SMILESCNC1[C@@H](O)[C@@H](O)C(CO)C[C@H]1OC1[C@H](O[C@@H]2C(O)[C@H](O)C(N=C(N)N)C(O)[C@@H]2N=C(N)N)O[C@H](C)[C@@]1(O)C=O
InChIInChI=1S/C22H41N7O11/c1-6-22(37,5-31)18(39-8-3-7(4-30)12(32)14(34)9(8)27-2)19(38-6)40-17-11(29-21(25)26)13(33)10(28-20(23)24)15(35)16(17)36/h5-19,27,30,32-37H,3-4H2,1-2H3,(H4,23,24,28)(H4,25,26,29)/t6-,7?,8-,9?,10?,11+,12+,13?,14-,15-,16?,17+,18?,19+,22+/m1/s1
InChIKeyIXSVDQLBJNIGBE-QCBGBOQGSA-N
XLogP-7.50
TPSA327.20 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 5-7.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine?
The IUPAC name of 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine (CID 59098378) is 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine.
What is the SMILES notation for 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine?
The canonical SMILES for 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine is CNC1[C@@H](O)[C@@H](O)C(CO)C[C@H]1OC1[C@H](O[C@@H]2C(O)[C@H](O)C(N=C(N)N)C(O)[C@@H]2N=C(N)N)O[C@H](C)[C@@]1(O)C=O.
What is the InChIKey of 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine?
The InChIKey is IXSVDQLBJNIGBE-QCBGBOQGSA-N. The full InChI is InChI=1S/C22H41N7O11/c1-6-22(37,5-31)18(39-8-3-7(4-30)12(32)14(34)9(8)27-2)19(38-6)40-17-11(29-21(25)26)13(33)10(28-20(23)24)15(35)16(17)36/h5-19,27,30,32-37H,3-4H2,1-2H3,(H4,23,24,28)(H4,25,26,29)/t6-,7?,8-,9?,10?,11+,12+,13?,14-,15-,16?,17+,18?,19+,22+/m1/s1.
What are the key properties of 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine?
2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine has a molecular weight of 579.61 g/mol, XLogP of -7.50, 9 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-5-(diaminomethylideneamino)-2-[(2R,4S,5R)-3-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methylamino)cyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine is sourced from PubChem (CID 59098378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).