ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate

C33H41N6O11P — CID 71478763

About ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate

ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate (PubChem CID 71478763) has the molecular formula C33H41N6O11P and a molecular weight of 728.70 g/mol. Its IUPAC name is ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate
• PubChem CID: 71478763
• Molecular Formula: C33H41N6O11P
• Molecular Weight: 728.70 g/mol
• Exact Mass: 728.26
• IUPAC Name: ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate
• SMILES: CCOC(=O)CCc1ccccc1OP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](C)(O)[C@H]1O)Oc1ccccc1CCC(=O)OCC
• InChI: InChI=1S/C33H41N6O11P/c1-4-45-25(40)16-14-20-10-6-8-12-22(20)49-51(44,50-23-13-9-7-11-21(23)15-17-26(41)46-5-2)47-18-24-28(42)33(3,43)31(48-24)39-19-36-27-29(34)37-32(35)38-30(27)39/h6-13,19,24,28,31,42-43H,4-5,14-18H2,1-3H3,(H4,34,35,37,38)/t24-,28+,31-,33+/m1/s1
• InChIKey: OIRMGHBLFXLFMC-YUQOACCUSA-N
• XLogP: 3.27
• TPSA: 242.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.70
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate?

The IUPAC name of ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate (CID 71478763) is ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate?

The canonical SMILES for ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate is CCOC(=O)CCc1ccccc1OP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](C)(O)[C@H]1O)Oc1ccccc1CCC(=O)OCC.

What is the InChIKey of ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate?

The InChIKey is OIRMGHBLFXLFMC-YUQOACCUSA-N. The full InChI is InChI=1S/C33H41N6O11P/c1-4-45-25(40)16-14-20-10-6-8-12-22(20)49-51(44,50-23-13-9-7-11-21(23)15-17-26(41)46-5-2)47-18-24-28(42)33(3,43)31(48-24)39-19-36-27-29(34)37-32(35)38-30(27)39/h6-13,19,24,28,31,42-43H,4-5,14-18H2,1-3H3,(H4,34,35,37,38)/t24-,28+,31-,33+/m1/s1.

What are the key properties of ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate?

ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate has a molecular weight of 728.70 g/mol, XLogP of 3.27, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate is sourced from PubChem (CID 71478763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).