benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate

C36H44N7O10P — CID 56925481

IUPACbenzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N2CCC[C@H]2C(=O)OCc2ccccc2)N2CCC[C@H]2C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C36H44N7O10P/c1-36(47)29(44)27(53-34(36)41-22-38-28-30(41)39-35(37)40-31(28)49-2)21-52-54(48,42-17-9-15-25(42)32(45)50-19-23-11-5-3-6-12-23)43-18-10-16-26(43)33(46)51-20-24-13-7-4-8-14-24/h3-8,11-14,22,25-27,29,34,44,47H,9-10,15-21H2,1-2H3,(H2,37,39,40)/t25-,26-,27+,29+,34+,36+/m0/s1
InChIKeyJLMVJLYLIWZBIR-ZWGUGPNKSA-N
MW765.76 g/mol
LogP2.97
Rot. Bonds13

About benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate (PubChem CID 56925481) has the molecular formula C36H44N7O10P and a molecular weight of 765.76 g/mol. Its IUPAC name is benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate
PubChem CID56925481
Molecular FormulaC36H44N7O10P
Molecular Weight765.76 g/mol
Exact Mass765.29
IUPAC Namebenzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N2CCC[C@H]2C(=O)OCc2ccccc2)N2CCC[C@H]2C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C36H44N7O10P/c1-36(47)29(44)27(53-34(36)41-22-38-28-30(41)39-35(37)40-31(28)49-2)21-52-54(48,42-17-9-15-25(42)32(45)50-19-23-11-5-3-6-12-23)43-18-10-16-26(43)33(46)51-20-24-13-7-4-8-14-24/h3-8,11-14,22,25-27,29,34,44,47H,9-10,15-21H2,1-2H3,(H2,37,39,40)/t25-,26-,27+,29+,34+,36+/m0/s1
InChIKeyJLMVJLYLIWZBIR-ZWGUGPNKSA-N
XLogP2.97
TPSA213.92 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.76
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate (CID 56925481) is benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N2CCC[C@H]2C(=O)OCc2ccccc2)N2CCC[C@H]2C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate?
The InChIKey is JLMVJLYLIWZBIR-ZWGUGPNKSA-N. The full InChI is InChI=1S/C36H44N7O10P/c1-36(47)29(44)27(53-34(36)41-22-38-28-30(41)39-35(37)40-31(28)49-2)21-52-54(48,42-17-9-15-25(42)32(45)50-19-23-11-5-3-6-12-23)43-18-10-16-26(43)33(46)51-20-24-13-7-4-8-14-24/h3-8,11-14,22,25-27,29,34,44,47H,9-10,15-21H2,1-2H3,(H2,37,39,40)/t25-,26-,27+,29+,34+,36+/m0/s1.
What are the key properties of benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate has a molecular weight of 765.76 g/mol, XLogP of 2.97, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 56925481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).