[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate

C43H79N3O15P2 — CID 131822916

About [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate (PubChem CID 131822916) has the molecular formula C43H79N3O15P2 and a molecular weight of 940.06 g/mol. Its IUPAC name is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate
• PubChem CID: 131822916
• Molecular Formula: C43H79N3O15P2
• Molecular Weight: 940.06 g/mol
• Exact Mass: 939.50
• IUPAC Name: [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O
• InChI: InChI=1S/C43H79N3O15P2/c1-5-34(4)25-21-17-14-15-19-23-27-39(48)59-35(30-56-38(47)26-22-18-13-11-9-7-6-8-10-12-16-20-24-33(2)3)31-57-62(52,53)61-63(54,55)58-32-36-40(49)41(50)42(60-36)46-29-28-37(44)45-43(46)51/h28-29,33-36,40-42,49-50H,5-27,30-32H2,1-4H3,(H,52,53)(H,54,55)(H2,44,45,51)/t34?,35-,36-,40+,41?,42-/m1/s1
• InChIKey: BLYRWCQJRDWYPF-KMUBYDIESA-N
• XLogP: 8.43
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.06
LogP ≤ 5	8.43
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,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

The IUPAC name of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate (CID 131822916) is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate.

What is the SMILES notation for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

The canonical SMILES for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate is CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O.

What is the InChIKey of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

The InChIKey is BLYRWCQJRDWYPF-KMUBYDIESA-N. The full InChI is InChI=1S/C43H79N3O15P2/c1-5-34(4)25-21-17-14-15-19-23-27-39(48)59-35(30-56-38(47)26-22-18-13-11-9-7-6-8-10-12-16-20-24-33(2)3)31-57-62(52,53)61-63(54,55)58-32-36-40(49)41(50)42(60-36)46-29-28-37(44)45-43(46)51/h28-29,33-36,40-42,49-50H,5-27,30-32H2,1-4H3,(H,52,53)(H,54,55)(H2,44,45,51)/t34?,35-,36-,40+,41?,42-/m1/s1.

What are the key properties of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate has a molecular weight of 940.06 g/mol, XLogP of 8.43, 37 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 16-methylheptadecanoate is sourced from PubChem (CID 131822916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).