benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

C44H48N7O10P — CID 56925378

IUPACbenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C44H48N7O10P/c1-44(55)37(52)35(61-42(44)51-28-46-36-38(51)47-43(45)48-39(36)57-2)27-60-62(56,49-33(23-29-15-7-3-8-16-29)40(53)58-25-31-19-11-5-12-20-31)50-34(24-30-17-9-4-10-18-30)41(54)59-26-32-21-13-6-14-22-32/h3-22,28,33-35,37,42,52,55H,23-27H2,1-2H3,(H2,45,47,48)(H2,49,50,56)/t33-,34-,35+,37+,42+,44+/m0/s1
InChIKeyDRCWMAQAXPXYQB-FXCWDGMTSA-N
MW865.88 g/mol
LogP4.44
Rot. Bonds19

About benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 56925378) has the molecular formula C44H48N7O10P and a molecular weight of 865.88 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
PubChem CID56925378
Molecular FormulaC44H48N7O10P
Molecular Weight865.88 g/mol
Exact Mass865.32
IUPAC Namebenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C44H48N7O10P/c1-44(55)37(52)35(61-42(44)51-28-46-36-38(51)47-43(45)48-39(36)57-2)27-60-62(56,49-33(23-29-15-7-3-8-16-29)40(53)58-25-31-19-11-5-12-20-31)50-34(24-30-17-9-4-10-18-30)41(54)59-26-32-21-13-6-14-22-32/h3-22,28,33-35,37,42,52,55H,23-27H2,1-2H3,(H2,45,47,48)(H2,49,50,56)/t33-,34-,35+,37+,42+,44+/m0/s1
InChIKeyDRCWMAQAXPXYQB-FXCWDGMTSA-N
XLogP4.44
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.88
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 56925378) is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is DRCWMAQAXPXYQB-FXCWDGMTSA-N. The full InChI is InChI=1S/C44H48N7O10P/c1-44(55)37(52)35(61-42(44)51-28-46-36-38(51)47-43(45)48-39(36)57-2)27-60-62(56,49-33(23-29-15-7-3-8-16-29)40(53)58-25-31-19-11-5-12-20-31)50-34(24-30-17-9-4-10-18-30)41(54)59-26-32-21-13-6-14-22-32/h3-22,28,33-35,37,42,52,55H,23-27H2,1-2H3,(H2,45,47,48)(H2,49,50,56)/t33-,34-,35+,37+,42+,44+/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 865.88 g/mol, XLogP of 4.44, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 56925378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).