methyl (2R)-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-phenylpropanoate

C27H36N5O11P — CID 89433235

About methyl (2R)-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-phenylpropanoate

methyl (2R)-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-phenylpropanoate (PubChem CID 89433235) has the molecular formula C27H36N5O11P and a molecular weight of 637.58 g/mol. Its IUPAC name is methyl (2R)-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-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-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-phenylpropanoate
• PubChem CID: 89433235
• Molecular Formula: C27H36N5O11P
• Molecular Weight: 637.58 g/mol
• Exact Mass: 637.21
• IUPAC Name: methyl (2R)-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-phenylpropanoate
• SMILES: CCOC(=O)COP(=O)(N[C@H](Cc1ccccc1)C(=O)OC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(C)nc32)[C@@](C)(O)C1O
• InChI: InChI=1S/C27H36N5O11P/c1-6-40-20(33)14-42-44(37,31-18(25(35)39-5)12-17-10-8-7-9-11-17)41-13-19-22(34)27(3,36)26(43-19)32-15-28-21-23(32)29-16(2)30-24(21)38-4/h7-11,15,18-19,22,26,34,36H,6,12-14H2,1-5H3,(H,31,37)/t18-,19-,22?,26-,27+,44?/m1/s1
• InChIKey: XBPXJQDWKRPDHQ-ZKZDHHBMSA-N
• XLogP: 1.23
• TPSA: 202.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-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-phenylpropanoate?

The IUPAC name of methyl (2R)-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-phenylpropanoate (CID 89433235) is methyl (2R)-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-phenylpropanoate.

What is the SMILES notation for methyl (2R)-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-phenylpropanoate?

The canonical SMILES for methyl (2R)-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-phenylpropanoate is CCOC(=O)COP(=O)(N[C@H](Cc1ccccc1)C(=O)OC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(C)nc32)[C@@](C)(O)C1O.

What is the InChIKey of methyl (2R)-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-phenylpropanoate?

The InChIKey is XBPXJQDWKRPDHQ-ZKZDHHBMSA-N. The full InChI is InChI=1S/C27H36N5O11P/c1-6-40-20(33)14-42-44(37,31-18(25(35)39-5)12-17-10-8-7-9-11-17)41-13-19-22(34)27(3,36)26(43-19)32-15-28-21-23(32)29-16(2)30-24(21)38-4/h7-11,15,18-19,22,26,34,36H,6,12-14H2,1-5H3,(H,31,37)/t18-,19-,22?,26-,27+,44?/m1/s1.

What are the key properties of methyl (2R)-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-phenylpropanoate?

methyl (2R)-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-phenylpropanoate has a molecular weight of 637.58 g/mol, XLogP of 1.23, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-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-phenylpropanoate is sourced from PubChem (CID 89433235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).