2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C97H115N18O27P3 — CID 160834572

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 160834572) has the molecular formula C97H115N18O27P3 and a molecular weight of 2058.01 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 160834572
• Molecular Formula: C97H115N18O27P3
• Molecular Weight: 2058.01 g/mol
• Exact Mass: 2056.74
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@H](C(=O)OCC(C)(C)C)C(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.C[C@H](NP(=O)(OC[C@H]1OC(n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1
• InChI: InChI=1S/C33H37N6O9P.C32H35N6O9P.C32H43N6O9P/c1-19(30(41)46-20(2)21-11-6-5-7-12-21)38-49(43,48-24-16-10-14-22-13-8-9-15-23(22)24)45-17-25-27(40)33(3,42)31(47-25)39-18-35-26-28(39)36-32(34)37-29(26)44-4;1-18(29(41)45-19(2)20-10-5-4-6-11-20)37-48(43,47-23-15-9-13-21-12-7-8-14-22(21)23)44-16-24-26(39)32(3,42)30(46-24)38-17-34-25-27(38)35-31(33)36-28(25)40;1-18(2)23(28(40)44-16-31(3,4)5)37-48(42,47-21-14-10-12-19-11-8-9-13-20(19)21)45-15-22-25(39)32(6,41)29(46-22)38-17-34-24-26(38)35-30(33)36-27(24)43-7/h5-16,18-20,25,27,31,40,42H,17H2,1-4H3,(H,38,43)(H2,34,36,37);4-15,17-19,24,26,30,39,42H,16H2,1-3H3,(H,37,43)(H3,33,35,36,40);8-14,17-18,22-23,25,29,39,41H,15-16H2,1-7H3,(H,37,42)(H2,33,35,36)/t19-,20-,25+,27+,31?,33+,49?;18-,19-,24+,26+,30?,32+,48?;22-,23+,25-,29?,32-,48?/m001/s1
• InChIKey: SHGAPUCJNGANIM-FJYSAMCUSA-N
• XLogP: 11.40
• TPSA: 617.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 35
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.01
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 160834572) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@H](C(=O)OCC(C)(C)C)C(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.C[C@H](NP(=O)(OC[C@H]1OC(n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is SHGAPUCJNGANIM-FJYSAMCUSA-N. The full InChI is InChI=1S/C33H37N6O9P.C32H35N6O9P.C32H43N6O9P/c1-19(30(41)46-20(2)21-11-6-5-7-12-21)38-49(43,48-24-16-10-14-22-13-8-9-15-23(22)24)45-17-25-27(40)33(3,42)31(47-25)39-18-35-26-28(39)36-32(34)37-29(26)44-4;1-18(29(41)45-19(2)20-10-5-4-6-11-20)37-48(43,47-23-15-9-13-21-12-7-8-14-22(21)23)44-16-24-26(39)32(3,42)30(46-24)38-17-34-25-27(38)35-31(33)36-28(25)40;1-18(2)23(28(40)44-16-31(3,4)5)37-48(42,47-21-14-10-12-19-11-8-9-13-20(19)21)45-15-22-25(39)32(6,41)29(46-22)38-17-34-24-26(38)35-30(33)36-27(24)43-7/h5-16,18-20,25,27,31,40,42H,17H2,1-4H3,(H,38,43)(H2,34,36,37);4-15,17-19,24,26,30,39,42H,16H2,1-3H3,(H,37,43)(H3,33,35,36,40);8-14,17-18,22-23,25,29,39,41H,15-16H2,1-7H3,(H,37,42)(H2,33,35,36)/t19-,20-,25+,27+,31?,33+,49?;18-,19-,24+,26+,30?,32+,48?;22-,23+,25-,29?,32-,48?/m001/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 2058.01 g/mol, XLogP of 11.40, 35 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 160834572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).