[1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate

C45H68N6O13 — CID 135980824

About [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate

[1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate (PubChem CID 135980824) has the molecular formula C45H68N6O13 and a molecular weight of 901.07 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate
• PubChem CID: 135980824
• Molecular Formula: C45H68N6O13
• Molecular Weight: 901.07 g/mol
• Exact Mass: 900.48
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C45H68N6O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34(52)63-32(26-59-42(56)35(30(2)3)48-44(57)60-25-31-22-19-18-20-23-31)27-61-45(58)62-28-33-37(53)38(54)41(64-33)51-29-47-36-39(51)49-43(46)50-40(36)55/h18-20,22-23,29-30,32-33,35,37-38,41,53-54H,4-17,21,24-28H2,1-3H3,(H,48,57)(H3,46,49,50,55)/t32?,33-,35+,37-,38-,41-/m1/s1
• InChIKey: VYYJNZUOXUNLMD-UIEIJOTMSA-N
• XLogP: 6.14
• TPSA: 265.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.07
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate?

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate (CID 135980824) is [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate.

What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate?

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate?

The InChIKey is VYYJNZUOXUNLMD-UIEIJOTMSA-N. The full InChI is InChI=1S/C45H68N6O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34(52)63-32(26-59-42(56)35(30(2)3)48-44(57)60-25-31-22-19-18-20-23-31)27-61-45(58)62-28-33-37(53)38(54)41(64-33)51-29-47-36-39(51)49-43(46)50-40(36)55/h18-20,22-23,29-30,32-33,35,37-38,41,53-54H,4-17,21,24-28H2,1-3H3,(H,48,57)(H3,46,49,50,55)/t32?,33-,35+,37-,38-,41-/m1/s1.

What are the key properties of [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate?

[1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate has a molecular weight of 901.07 g/mol, XLogP of 6.14, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 135980824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).