methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C25H40N5O12P — CID 89433215

About methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 89433215) has the molecular formula C25H40N5O12P and a molecular weight of 633.59 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 89433215
• Molecular Formula: C25H40N5O12P
• Molecular Weight: 633.59 g/mol
• Exact Mass: 633.24
• IUPAC Name: methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: CCOC(=O)COP(=O)(N[C@@H](COC(C)(C)C)C(=O)OC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(C)nc32)[C@@](C)(O)C1O
• InChI: InChI=1S/C25H40N5O12P/c1-9-38-17(31)12-41-43(35,29-15(22(33)37-8)10-39-24(3,4)5)40-11-16-19(32)25(6,34)23(42-16)30-13-26-18-20(30)27-14(2)28-21(18)36-7/h13,15-16,19,23,32,34H,9-12H2,1-8H3,(H,29,35)/t15-,16+,19?,23+,25-,43?/m0/s1
• InChIKey: GYTIKCIAXANIHE-KCOSJDTPSA-N
• XLogP: 0.80
• TPSA: 211.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.59
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
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 methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 89433215) is methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

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

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

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

The InChIKey is GYTIKCIAXANIHE-KCOSJDTPSA-N. The full InChI is InChI=1S/C25H40N5O12P/c1-9-38-17(31)12-41-43(35,29-15(22(33)37-8)10-39-24(3,4)5)40-11-16-19(32)25(6,34)23(42-16)30-13-26-18-20(30)27-14(2)28-21(18)36-7/h13,15-16,19,23,32,34H,9-12H2,1-8H3,(H,29,35)/t15-,16+,19?,23+,25-,43?/m0/s1.

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

methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 633.59 g/mol, XLogP of 0.80, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 89433215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).