ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate

C30H49N8O10P — CID 123411404

IUPACethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NP(=O)(NC(C(=O)OCC)C(C)C)OCC1OC2(C)C(n3cnc4c(N5CCOCC5)nc(N)nc43)C2(O)C1O)C(C)C
InChIInChI=1S/C30H49N8O10P/c1-8-45-25(40)19(16(3)4)35-49(43,36-20(17(5)6)26(41)46-9-2)47-14-18-22(39)30(42)27(29(30,7)48-18)38-15-32-21-23(33-28(31)34-24(21)38)37-10-12-44-13-11-37/h15-20,22,27,39,42H,8-14H2,1-7H3,(H2,31,33,34)(H2,35,36,43)
InChIKeyLQBNKLOUAXYRGQ-UHFFFAOYSA-N
MW712.74 g/mol
LogP0.53
Rot. Bonds15

About ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate

ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate (PubChem CID 123411404) has the molecular formula C30H49N8O10P and a molecular weight of 712.74 g/mol. Its IUPAC name is ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate
PubChem CID123411404
Molecular FormulaC30H49N8O10P
Molecular Weight712.74 g/mol
Exact Mass712.33
IUPAC Nameethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NP(=O)(NC(C(=O)OCC)C(C)C)OCC1OC2(C)C(n3cnc4c(N5CCOCC5)nc(N)nc43)C2(O)C1O)C(C)C
InChIInChI=1S/C30H49N8O10P/c1-8-45-25(40)19(16(3)4)35-49(43,36-20(17(5)6)26(41)46-9-2)47-14-18-22(39)30(42)27(29(30,7)48-18)38-15-32-21-23(33-28(31)34-24(21)38)37-10-12-44-13-11-37/h15-20,22,27,39,42H,8-14H2,1-7H3,(H2,31,33,34)(H2,35,36,43)
InChIKeyLQBNKLOUAXYRGQ-UHFFFAOYSA-N
XLogP0.53
TPSA234.74 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate
CID 173476382
ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 58455387
methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
CID 126714638
ethyl 2-[[[6-(2-amino-3,6-dihydropurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
CID 123588911
ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 70800367
9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
CID 71585041
ethyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
CID 53476454
ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 70800363
ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 173476396
methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 46837027
[6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium
CID 123641470
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 53318814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate (CID 123411404) is ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate is CCOC(=O)C(NP(=O)(NC(C(=O)OCC)C(C)C)OCC1OC2(C)C(n3cnc4c(N5CCOCC5)nc(N)nc43)C2(O)C1O)C(C)C.
What is the InChIKey of ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate?
The InChIKey is LQBNKLOUAXYRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N8O10P/c1-8-45-25(40)19(16(3)4)35-49(43,36-20(17(5)6)26(41)46-9-2)47-14-18-22(39)30(42)27(29(30,7)48-18)38-15-32-21-23(33-28(31)34-24(21)38)37-10-12-44-13-11-37/h15-20,22,27,39,42H,8-14H2,1-7H3,(H2,31,33,34)(H2,35,36,43).
What are the key properties of ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate?
ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate has a molecular weight of 712.74 g/mol, XLogP of 0.53, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 123411404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).