(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C23H45N7O10 — CID 102153406

IUPAC(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OCCNC3=NCCCN3)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H45N7O10/c24-7-11-15(33)16(34)13(27)21(37-11)39-19-12(8-31)38-22(17(19)35)40-20-14(32)9(25)6-10(26)18(20)36-5-4-30-23-28-2-1-3-29-23/h9-22,31-35H,1-8,24-27H2,(H2,28,29,30)/t9-,10+,11+,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyMEMGFHZRHVQNRR-ISNFLIJBSA-N
MW579.65 g/mol
LogP-6.69
Rot. Bonds10

About (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 102153406) has the molecular formula C23H45N7O10 and a molecular weight of 579.65 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
PubChem CID102153406
Molecular FormulaC23H45N7O10
Molecular Weight579.65 g/mol
Exact Mass579.32
IUPAC Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OCCNC3=NCCCN3)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H45N7O10/c24-7-11-15(33)16(34)13(27)21(37-11)39-19-12(8-31)38-22(17(19)35)40-20-14(32)9(25)6-10(26)18(20)36-5-4-30-23-28-2-1-3-29-23/h9-22,31-35H,1-8,24-27H2,(H2,28,29,30)/t9-,10+,11+,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyMEMGFHZRHVQNRR-ISNFLIJBSA-N
XLogP-6.69
TPSA287.80 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 5-6.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 102153406) is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OCCNC3=NCCCN3)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The InChIKey is MEMGFHZRHVQNRR-ISNFLIJBSA-N. The full InChI is InChI=1S/C23H45N7O10/c24-7-11-15(33)16(34)13(27)21(37-11)39-19-12(8-31)38-22(17(19)35)40-20-14(32)9(25)6-10(26)18(20)36-5-4-30-23-28-2-1-3-29-23/h9-22,31-35H,1-8,24-27H2,(H2,28,29,30)/t9-,10+,11+,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 579.65 g/mol, XLogP of -6.69, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3,5-diamino-2-hydroxy-6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 102153406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).