(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C21H43N5O7 — CID 102594487

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IUPAC(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCCN[C@@H]1C[C@H](N)[C@@H](OC2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
InChIInChI=1S/C21H43N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h10-20,25-29H,4-9,22-24H2,1-3H3/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-/m0/s1
InChIKeyNZGMVSJQULXLHF-NORJTPJDSA-N
MW477.60 g/mol
LogP-3.33
Rot. Bonds8

About (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 102594487) has the molecular formula C21H43N5O7 and a molecular weight of 477.60 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
PubChem CID102594487
Molecular FormulaC21H43N5O7
Molecular Weight477.60 g/mol
Exact Mass477.32
IUPAC Name(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCCN[C@@H]1C[C@H](N)[C@@H](OC2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
InChIInChI=1S/C21H43N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h10-20,25-29H,4-9,22-24H2,1-3H3/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-/m0/s1
InChIKeyNZGMVSJQULXLHF-NORJTPJDSA-N
XLogP-3.33
TPSA199.73 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500477.60
LogP ≤ 5-3.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 102594487) is (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CCN[C@@H]1C[C@H](N)[C@@H](OC2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The InChIKey is NZGMVSJQULXLHF-NORJTPJDSA-N. The full InChI is InChI=1S/C21H43N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h10-20,25-29H,4-9,22-24H2,1-3H3/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 477.60 g/mol, XLogP of -3.33, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 102594487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).