[(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C46H82N4O14P2 — CID 50987907

About [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 50987907) has the molecular formula C46H82N4O14P2 and a molecular weight of 977.12 g/mol. Its IUPAC name is [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 50987907
• Molecular Formula: C46H82N4O14P2
• Molecular Weight: 977.12 g/mol
• Exact Mass: 976.53
• IUPAC Name: [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H82N4O14P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(51)59-33-37(62-41(52)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-60-65(55,56)64-66(57,58)61-35-39-42(53)43(54)46(63-39)50-32-31-38-44(47)48-36-49-45(38)50/h31-32,36-37,39,42-43,46,53-54H,3-30,33-35H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,49)/t37-,39-,42+,43+,46-/m1/s1
• InChIKey: QYRBORBXERREBG-KCPMKQRJSA-N
• XLogP: 10.30
• TPSA: 261.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.12
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 50987907) is [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is QYRBORBXERREBG-KCPMKQRJSA-N. The full InChI is InChI=1S/C46H82N4O14P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(51)59-33-37(62-41(52)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-60-65(55,56)64-66(57,58)61-35-39-42(53)43(54)46(63-39)50-32-31-38-44(47)48-36-49-45(38)50/h31-32,36-37,39,42-43,46,53-54H,3-30,33-35H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,49)/t37-,39-,42+,43+,46-/m1/s1.

What are the key properties of [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 977.12 g/mol, XLogP of 10.30, 40 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 50987907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).