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

C36H48N7O10P — CID 56925484

IUPACbenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)N[C@H](C(=O)OCc2ccccc2)C(C)C)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C36H48N7O10P/c1-21(2)26(32(45)50-17-23-13-9-7-10-14-23)41-54(48,42-27(22(3)4)33(46)51-18-24-15-11-8-12-16-24)52-19-25-29(44)36(5,47)34(53-25)43-20-38-28-30(43)39-35(37)40-31(28)49-6/h7-16,20-22,25-27,29,34,44,47H,17-19H2,1-6H3,(H2,37,39,40)(H2,41,42,48)/t25-,26+,27+,29-,34-,36-/m1/s1
InChIKeyFZKSIODAEHWEIX-AAGGKRBASA-N
MW769.79 g/mol
LogP3.27
Rot. Bonds17

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

benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate (PubChem CID 56925484) has the molecular formula C36H48N7O10P and a molecular weight of 769.79 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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate.

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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate
PubChem CID56925484
Molecular FormulaC36H48N7O10P
Molecular Weight769.79 g/mol
Exact Mass769.32
IUPAC Namebenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)N[C@H](C(=O)OCc2ccccc2)C(C)C)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C36H48N7O10P/c1-21(2)26(32(45)50-17-23-13-9-7-10-14-23)41-54(48,42-27(22(3)4)33(46)51-18-24-15-11-8-12-16-24)52-19-25-29(44)36(5,47)34(53-25)43-20-38-28-30(43)39-35(37)40-31(28)49-6/h7-16,20-22,25-27,29,34,44,47H,17-19H2,1-6H3,(H2,37,39,40)(H2,41,42,48)/t25-,26+,27+,29-,34-,36-/m1/s1
InChIKeyFZKSIODAEHWEIX-AAGGKRBASA-N
XLogP3.27
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.79
LogP ≤ 53.27
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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate 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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate?
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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate (CID 56925484) is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate.
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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate?
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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)N[C@H](C(=O)OCc2ccccc2)C(C)C)[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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate?
The InChIKey is FZKSIODAEHWEIX-AAGGKRBASA-N. The full InChI is InChI=1S/C36H48N7O10P/c1-21(2)26(32(45)50-17-23-13-9-7-10-14-23)41-54(48,42-27(22(3)4)33(46)51-18-24-15-11-8-12-16-24)52-19-25-29(44)36(5,47)34(53-25)43-20-38-28-30(43)39-35(37)40-31(28)49-6/h7-16,20-22,25-27,29,34,44,47H,17-19H2,1-6H3,(H2,37,39,40)(H2,41,42,48)/t25-,26+,27+,29-,34-,36-/m1/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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate?
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate has a molecular weight of 769.79 g/mol, XLogP of 3.27, 17 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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 56925484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).