2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine

C21H37N7O12 — CID 90937262

IUPAC2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
SMILESCC1OC(OC2C(O)C(O)C(N=C(N)N)C(O)C2N=C(N)N)C(OC2OC(CO)C(O)C3(O)C2N3C)C1(O)C=O
InChIInChI=1S/C21H37N7O12/c1-5-20(35,4-30)15(40-16-13-21(36,28(13)2)14(34)6(3-29)38-16)17(37-5)39-12-8(27-19(24)25)9(31)7(26-18(22)23)10(32)11(12)33/h4-17,29,31-36H,3H2,1-2H3,(H4,22,23,26)(H4,24,25,27)
InChIKeyGCAVKVYJMFOHLA-UHFFFAOYSA-N
MW579.56 g/mol
LogP-8.11
Rot. Bonds8

About 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine

2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine (PubChem CID 90937262) has the molecular formula C21H37N7O12 and a molecular weight of 579.56 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
PubChem CID90937262
Molecular FormulaC21H37N7O12
Molecular Weight579.56 g/mol
Exact Mass579.25
IUPAC Name2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
SMILESCC1OC(OC2C(O)C(O)C(N=C(N)N)C(O)C2N=C(N)N)C(OC2OC(CO)C(O)C3(O)C2N3C)C1(O)C=O
InChIInChI=1S/C21H37N7O12/c1-5-20(35,4-30)15(40-16-13-21(36,28(13)2)14(34)6(3-29)38-16)17(37-5)39-12-8(27-19(24)25)9(31)7(26-18(22)23)10(32)11(12)33/h4-17,29,31-36H,3H2,1-2H3,(H4,22,23,26)(H4,24,25,27)
InChIKeyGCAVKVYJMFOHLA-UHFFFAOYSA-N
XLogP-8.11
TPSA327.41 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.56
LogP ≤ 5-8.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?
The IUPAC name of 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine (CID 90937262) is 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?
The canonical SMILES for 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine is CC1OC(OC2C(O)C(O)C(N=C(N)N)C(O)C2N=C(N)N)C(OC2OC(CO)C(O)C3(O)C2N3C)C1(O)C=O.
What is the InChIKey of 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?
The InChIKey is GCAVKVYJMFOHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O12/c1-5-20(35,4-30)15(40-16-13-21(36,28(13)2)14(34)6(3-29)38-16)17(37-5)39-12-8(27-19(24)25)9(31)7(26-18(22)23)10(32)11(12)33/h4-17,29,31-36H,3H2,1-2H3,(H4,22,23,26)(H4,24,25,27).
What are the key properties of 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?
2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine has a molecular weight of 579.56 g/mol, XLogP of -8.11, 8 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)-4-[3-[[5,6-dihydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-2-yl]oxy]-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine is sourced from PubChem (CID 90937262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).