3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea

C23H45N9O9 — CID 88594320

IUPAC3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)N(O)CCN)C[C@H](N)C(O[C@H]3OC(CN)=CC[C@H]3N=C(N)N)[C@@H]2O)OC[C@]1(C)O
InChIInChI=1S/C23H45N9O9/c1-23(36)9-38-20(15(34)18(23)29-2)41-17-13(31-22(35)32(37)6-5-24)7-11(26)16(14(17)33)40-19-12(30-21(27)28)4-3-10(8-25)39-19/h3,11-20,29,33-34,36-37H,4-9,24-26H2,1-2H3,(H,31,35)(H4,27,28,30)/t11-,12+,13+,14-,15+,16?,17-,18+,19+,20+,23-/m0/s1
InChIKeyCWGCODGIZCEGAV-UMEARDMNSA-N
MW591.67 g/mol
LogP-5.14
Rot. Bonds10

About 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea

3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea (PubChem CID 88594320) has the molecular formula C23H45N9O9 and a molecular weight of 591.67 g/mol. Its IUPAC name is 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea.

Molecular Properties

Compound Name3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea
PubChem CID88594320
Molecular FormulaC23H45N9O9
Molecular Weight591.67 g/mol
Exact Mass591.33
IUPAC Name3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)N(O)CCN)C[C@H](N)C(O[C@H]3OC(CN)=CC[C@H]3N=C(N)N)[C@@H]2O)OC[C@]1(C)O
InChIInChI=1S/C23H45N9O9/c1-23(36)9-38-20(15(34)18(23)29-2)41-17-13(31-22(35)32(37)6-5-24)7-11(26)16(14(17)33)40-19-12(30-21(27)28)4-3-10(8-25)39-19/h3,11-20,29,33-34,36-37H,4-9,24-26H2,1-2H3,(H,31,35)(H4,27,28,30)/t11-,12+,13+,14-,15+,16?,17-,18+,19+,20+,23-/m0/s1
InChIKeyCWGCODGIZCEGAV-UMEARDMNSA-N
XLogP-5.14
TPSA304.67 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 5-5.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?
The IUPAC name of 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea (CID 88594320) is 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea.
What is the SMILES notation for 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?
The canonical SMILES for 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)N(O)CCN)C[C@H](N)C(O[C@H]3OC(CN)=CC[C@H]3N=C(N)N)[C@@H]2O)OC[C@]1(C)O.
What is the InChIKey of 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?
The InChIKey is CWGCODGIZCEGAV-UMEARDMNSA-N. The full InChI is InChI=1S/C23H45N9O9/c1-23(36)9-38-20(15(34)18(23)29-2)41-17-13(31-22(35)32(37)6-5-24)7-11(26)16(14(17)33)40-19-12(30-21(27)28)4-3-10(8-25)39-19/h3,11-20,29,33-34,36-37H,4-9,24-26H2,1-2H3,(H,31,35)(H4,27,28,30)/t11-,12+,13+,14-,15+,16?,17-,18+,19+,20+,23-/m0/s1.
What are the key properties of 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?
3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea has a molecular weight of 591.67 g/mol, XLogP of -5.14, 10 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea is sourced from PubChem (CID 88594320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).