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

C38H52N7O10P — CID 56925675

IUPAC2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C38H52N7O10P/c1-36(2,3)20-52-32(47)26(23-15-11-9-12-16-23)43-56(50,44-27(24-17-13-10-14-18-24)33(48)53-21-37(4,5)6)54-19-25-29(46)38(7,49)34(55-25)45-22-40-28-30(45)41-35(39)42-31(28)51-8/h9-18,22,25-27,29,34,46,49H,19-21H2,1-8H3,(H2,39,41,42)(H2,43,44,50)/t25-,26+,27+,29-,34-,38-/m1/s1
InChIKeyKKQZITATUDBUHN-WEAQTGQSSA-N
MW797.85 g/mol
LogP4.39
Rot. Bonds15

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

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate (PubChem CID 56925675) has the molecular formula C38H52N7O10P and a molecular weight of 797.85 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
PubChem CID56925675
Molecular FormulaC38H52N7O10P
Molecular Weight797.85 g/mol
Exact Mass797.35
IUPAC Name2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C38H52N7O10P/c1-36(2,3)20-52-32(47)26(23-15-11-9-12-16-23)43-56(50,44-27(24-17-13-10-14-18-24)33(48)53-21-37(4,5)6)54-19-25-29(46)38(7,49)34(55-25)45-22-40-28-30(45)41-35(39)42-31(28)51-8/h9-18,22,25-27,29,34,46,49H,19-21H2,1-8H3,(H2,39,41,42)(H2,43,44,50)/t25-,26+,27+,29-,34-,38-/m1/s1
InChIKeyKKQZITATUDBUHN-WEAQTGQSSA-N
XLogP4.39
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.85
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate (CID 56925675) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?
The InChIKey is KKQZITATUDBUHN-WEAQTGQSSA-N. The full InChI is InChI=1S/C38H52N7O10P/c1-36(2,3)20-52-32(47)26(23-15-11-9-12-16-23)43-56(50,44-27(24-17-13-10-14-18-24)33(48)53-21-37(4,5)6)54-19-25-29(46)38(7,49)34(55-25)45-22-40-28-30(45)41-35(39)42-31(28)51-8/h9-18,22,25-27,29,34,46,49H,19-21H2,1-8H3,(H2,39,41,42)(H2,43,44,50)/t25-,26+,27+,29-,34-,38-/m1/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate has a molecular weight of 797.85 g/mol, XLogP of 4.39, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate is sourced from PubChem (CID 56925675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).