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

C15H32N10O6 — CID 176533797

IUPAC1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine
SMILES[H]/N=C(\N)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N=C(N)N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H32N10O6/c16-3-1-4(24-14(19)20)11(10(29)7(3)26)31-12-6(25-15(21)22)9(28)8(27)5(30-12)2-23-13(17)18/h3-12,26-29H,1-2,16H2,(H4,17,18,23)(H4,19,20,24)(H4,21,22,25)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
InChIKeyAXXFTNPLLFKBSI-HKEUSBCWSA-N
MW448.49 g/mol
LogP-6.96
Rot. Bonds6

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

1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine (PubChem CID 176533797) has the molecular formula C15H32N10O6 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine
PubChem CID176533797
Molecular FormulaC15H32N10O6
Molecular Weight448.49 g/mol
Exact Mass448.25
IUPAC Name1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine
SMILES[H]/N=C(\N)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N=C(N)N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H32N10O6/c16-3-1-4(24-14(19)20)11(10(29)7(3)26)31-12-6(25-15(21)22)9(28)8(27)5(30-12)2-23-13(17)18/h3-12,26-29H,1-2,16H2,(H4,17,18,23)(H4,19,20,24)(H4,21,22,25)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
InChIKeyAXXFTNPLLFKBSI-HKEUSBCWSA-N
XLogP-6.96
TPSA316.10 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 5-6.96
H-Bond Donors ≤ 512
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-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine?
The IUPAC name of 1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine (CID 176533797) is 1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine?
The canonical SMILES for 1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine is [H]/N=C(\N)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N=C(N)N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine?
The InChIKey is AXXFTNPLLFKBSI-HKEUSBCWSA-N. The full InChI is InChI=1S/C15H32N10O6/c16-3-1-4(24-14(19)20)11(10(29)7(3)26)31-12-6(25-15(21)22)9(28)8(27)5(30-12)2-23-13(17)18/h3-12,26-29H,1-2,16H2,(H4,17,18,23)(H4,19,20,24)(H4,21,22,25)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1.
What are the key properties of 1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine?
1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine has a molecular weight of 448.49 g/mol, XLogP of -6.96, 6 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-6-(diaminomethylideneamino)-2,3-dihydroxycyclohexyl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine is sourced from PubChem (CID 176533797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).