propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate

C26H43N6O11P — CID 71515826

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 71515826) has the molecular formula C26H43N6O11P and a molecular weight of 646.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate
• PubChem CID: 71515826
• Molecular Formula: C26H43N6O11P
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.27
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)[C@@H](C)OP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C26H43N6O11P/c1-9-39-22(34)15(6)43-44(37,31-16(10-13(2)3)23(35)41-14(4)5)40-11-17-19(33)26(7,36)24(42-17)32-12-28-18-20(32)29-25(27)30-21(18)38-8/h12-17,19,24,33,36H,9-11H2,1-8H3,(H,31,37)(H2,27,29,30)/t15-,16+,17-,19-,24-,26-,44?/m1/s1
• InChIKey: JUZTUZHOOZBPFA-SAKZMTNWSA-N
• XLogP: 1.48
• TPSA: 228.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate (CID 71515826) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate is CCOC(=O)[C@@H](C)OP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate?

The InChIKey is JUZTUZHOOZBPFA-SAKZMTNWSA-N. The full InChI is InChI=1S/C26H43N6O11P/c1-9-39-22(34)15(6)43-44(37,31-16(10-13(2)3)23(35)41-14(4)5)40-11-17-19(33)26(7,36)24(42-17)32-12-28-18-20(32)29-25(27)30-21(18)38-8/h12-17,19,24,33,36H,9-11H2,1-8H3,(H,31,37)(H2,27,29,30)/t15-,16+,17-,19-,24-,26-,44?/m1/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 646.63 g/mol, XLogP of 1.48, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 71515826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).