ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C23H37N6O10P — CID 70800387

About ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 70800387) has the molecular formula C23H37N6O10P and a molecular weight of 588.56 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 70800387
• Molecular Formula: C23H37N6O10P
• Molecular Weight: 588.56 g/mol
• Exact Mass: 588.23
• IUPAC Name: ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(C)nc32)[C@@](C)(O)C1O
• InChI: InChI=1S/C23H37N6O10P/c1-8-36-20(31)12(3)27-40(34,28-13(4)21(32)37-9-2)38-10-15-17(30)23(6,33)22(39-15)29-11-24-16-18(29)25-14(5)26-19(16)35-7/h11-13,15,17,22,30,33H,8-10H2,1-7H3,(H2,27,28,34)/t12-,13+,15-,17?,22-,23+,40?/m1/s1
• InChIKey: SBJHPGBPPOEQSH-QVFFOTGGSA-N
• XLogP: 0.36
• TPSA: 205.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 70800387) is ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(C)nc32)[C@@](C)(O)C1O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is SBJHPGBPPOEQSH-QVFFOTGGSA-N. The full InChI is InChI=1S/C23H37N6O10P/c1-8-36-20(31)12(3)27-40(34,28-13(4)21(32)37-9-2)38-10-15-17(30)23(6,33)22(39-15)29-11-24-16-18(29)25-14(5)26-19(16)35-7/h11-13,15,17,22,30,33H,8-10H2,1-7H3,(H2,27,28,34)/t12-,13+,15-,17?,22-,23+,40?/m1/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 588.56 g/mol, XLogP of 0.36, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 70800387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).