(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol

C38H58N8O12S — CID 10440597

IUPAC(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-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]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCNc2c3ccccc3nc3ccccc23)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H58N8O12S/c39-12-21-28(48)30(50)24(43)36(53-21)56-33-18(42)11-17(41)27(47)35(33)58-38-32(52)34(57-37-25(44)31(51)29(49)22(13-40)54-37)23(55-38)14-59-10-9-45-26-15-5-1-3-7-19(15)46-20-8-4-2-6-16(20)26/h1-8,17-18,21-25,27-38,47-52H,9-14,39-44H2,(H,45,46)/t17-,18+,21-,22+,23-,24-,25-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+/m1/s1
InChIKeyIKIPSKJKPMQZMY-NTNIMXRUSA-N
MW850.99 g/mol
LogP-4.34
Rot. Bonds14

About (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol

(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol (PubChem CID 10440597) has the molecular formula C38H58N8O12S and a molecular weight of 850.99 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
PubChem CID10440597
Molecular FormulaC38H58N8O12S
Molecular Weight850.99 g/mol
Exact Mass850.39
IUPAC Name(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-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]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCNc2c3ccccc3nc3ccccc23)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H58N8O12S/c39-12-21-28(48)30(50)24(43)36(53-21)56-33-18(42)11-17(41)27(47)35(33)58-38-32(52)34(57-37-25(44)31(51)29(49)22(13-40)54-37)23(55-38)14-59-10-9-45-26-15-5-1-3-7-19(15)46-20-8-4-2-6-16(20)26/h1-8,17-18,21-25,27-38,47-52H,9-14,39-44H2,(H,45,46)/t17-,18+,21-,22+,23-,24-,25-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+/m1/s1
InChIKeyIKIPSKJKPMQZMY-NTNIMXRUSA-N
XLogP-4.34
TPSA357.80 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.99
LogP ≤ 5-4.34
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol (CID 10440597) is (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-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]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCNc2c3ccccc3nc3ccccc23)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?
The InChIKey is IKIPSKJKPMQZMY-NTNIMXRUSA-N. The full InChI is InChI=1S/C38H58N8O12S/c39-12-21-28(48)30(50)24(43)36(53-21)56-33-18(42)11-17(41)27(47)35(33)58-38-32(52)34(57-37-25(44)31(51)29(49)22(13-40)54-37)23(55-38)14-59-10-9-45-26-15-5-1-3-7-19(15)46-20-8-4-2-6-16(20)26/h1-8,17-18,21-25,27-38,47-52H,9-14,39-44H2,(H,45,46)/t17-,18+,21-,22+,23-,24-,25-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?
(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol has a molecular weight of 850.99 g/mol, XLogP of -4.34, 14 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol is sourced from PubChem (CID 10440597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).