(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide

C25H43N11O8 — CID 20847118

IUPAC(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cn1cnc2c(N)ncnc21)C(=O)NC[C@H]1O[C@H](OC2C(N)CC(N)C(O)C2O)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H43N11O8/c26-4-2-1-3-12(35-14(37)7-36-9-34-16-22(30)32-8-33-23(16)36)24(42)31-6-13-18(39)19(40)15(29)25(43-13)44-21-11(28)5-10(27)17(38)20(21)41/h8-13,15,17-21,25,38-41H,1-7,26-29H2,(H,31,42)(H,35,37)(H2,30,32,33)/t10?,11?,12-,13+,15+,17?,18+,19+,20?,21?,25+/m0/s1
InChIKeyBNNHYAXDZUDHBC-LGMUEBKUSA-N
MW625.69 g/mol
LogP-5.92
Rot. Bonds12

About (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide

(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide (PubChem CID 20847118) has the molecular formula C25H43N11O8 and a molecular weight of 625.69 g/mol. Its IUPAC name is (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide
PubChem CID20847118
Molecular FormulaC25H43N11O8
Molecular Weight625.69 g/mol
Exact Mass625.33
IUPAC Name(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cn1cnc2c(N)ncnc21)C(=O)NC[C@H]1O[C@H](OC2C(N)CC(N)C(O)C2O)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H43N11O8/c26-4-2-1-3-12(35-14(37)7-36-9-34-16-22(30)32-8-33-23(16)36)24(42)31-6-13-18(39)19(40)15(29)25(43-13)44-21-11(28)5-10(27)17(38)20(21)41/h8-13,15,17-21,25,38-41H,1-7,26-29H2,(H,31,42)(H,35,37)(H2,30,32,33)/t10?,11?,12-,13+,15+,17?,18+,19+,20?,21?,25+/m0/s1
InChIKeyBNNHYAXDZUDHBC-LGMUEBKUSA-N
XLogP-5.92
TPSA331.28 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 5-5.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide with MolForge

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Related Compounds

N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-4-(diaminomethylideneamino)butanamide
CID 135428920
N-[[(2R,4R,5R,6R)-5-amino-6-[(2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 146000607
N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide
CID 44589067
2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-6-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]hexanamide
CID 122220277
[[(3R)-4-[[3-[2-[3-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methylamino]-3-oxopropyl]sulfinylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 44580198
[[(3S)-4-[[3-[2-[2-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 11622239
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
(2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 25190784
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylsulfanylbutanamide
CID 44601595
(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate
CID 174798774
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-5-(6-aminohexoxy)-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 3013634

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide (CID 20847118) is (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide is NCCCC[C@H](NC(=O)Cn1cnc2c(N)ncnc21)C(=O)NC[C@H]1O[C@H](OC2C(N)CC(N)C(O)C2O)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide?
The InChIKey is BNNHYAXDZUDHBC-LGMUEBKUSA-N. The full InChI is InChI=1S/C25H43N11O8/c26-4-2-1-3-12(35-14(37)7-36-9-34-16-22(30)32-8-33-23(16)36)24(42)31-6-13-18(39)19(40)15(29)25(43-13)44-21-11(28)5-10(27)17(38)20(21)41/h8-13,15,17-21,25,38-41H,1-7,26-29H2,(H,31,42)(H,35,37)(H2,30,32,33)/t10?,11?,12-,13+,15+,17?,18+,19+,20?,21?,25+/m0/s1.
What are the key properties of (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide?
(2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide has a molecular weight of 625.69 g/mol, XLogP of -5.92, 12 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(6-aminopurin-9-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 20847118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).