[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate

C34H44N7O10P — CID 56926386

IUPAC[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C34H44N7O10P/c1-19(30(43)49-21(3)23-13-9-7-10-14-23)39-52(46,40-20(2)31(44)50-22(4)24-15-11-8-12-16-24)48-17-25-27(42)34(5,45)32(51-25)41-18-36-26-28(41)37-33(35)38-29(26)47-6/h7-16,18-22,25,27,32,42,45H,17H2,1-6H3,(H2,35,37,38)(H2,39,40,46)/t19-,20-,21-,22-,25+,27+,32+,34+/m0/s1
InChIKeyJTRGDWLARPXJLK-GRRRDOGRSA-N
MW741.74 g/mol
LogP3.12
Rot. Bonds15

About [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate

[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 56926386) has the molecular formula C34H44N7O10P and a molecular weight of 741.74 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID56926386
Molecular FormulaC34H44N7O10P
Molecular Weight741.74 g/mol
Exact Mass741.29
IUPAC Name[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C34H44N7O10P/c1-19(30(43)49-21(3)23-13-9-7-10-14-23)39-52(46,40-20(2)31(44)50-22(4)24-15-11-8-12-16-24)48-17-25-27(42)34(5,45)32(51-25)41-18-36-26-28(41)37-33(35)38-29(26)47-6/h7-16,18-22,25,27,32,42,45H,17H2,1-6H3,(H2,35,37,38)(H2,39,40,46)/t19-,20-,21-,22-,25+,27+,32+,34+/m0/s1
InChIKeyJTRGDWLARPXJLK-GRRRDOGRSA-N
XLogP3.12
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.74
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate (CID 56926386) is [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is JTRGDWLARPXJLK-GRRRDOGRSA-N. The full InChI is InChI=1S/C34H44N7O10P/c1-19(30(43)49-21(3)23-13-9-7-10-14-23)39-52(46,40-20(2)31(44)50-22(4)24-15-11-8-12-16-24)48-17-25-27(42)34(5,45)32(51-25)41-18-36-26-28(41)37-33(35)38-29(26)47-6/h7-16,18-22,25,27,32,42,45H,17H2,1-6H3,(H2,35,37,38)(H2,39,40,46)/t19-,20-,21-,22-,25+,27+,32+,34+/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate?
[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 741.74 g/mol, XLogP of 3.12, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 56926386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).