ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate

C27H37N6O11P — CID 71516094

About ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate

ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 71516094) has the molecular formula C27H37N6O11P and a molecular weight of 652.60 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 71516094
• Molecular Formula: C27H37N6O11P
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.23
• IUPAC Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)COP(=O)(N[C@H](Cc1ccccc1)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C27H37N6O11P/c1-5-40-19(34)14-43-45(38,32-17(24(36)41-6-2)12-16-10-8-7-9-11-16)42-13-18-21(35)27(3,37)25(44-18)33-15-29-20-22(33)30-26(28)31-23(20)39-4/h7-11,15,17-18,21,25,35,37H,5-6,12-14H2,1-4H3,(H,32,38)(H2,28,30,31)/t17-,18-,21-,25-,27-,45?/m1/s1
• InChIKey: JYWFEGVNVUDWBD-UJJGGAMVSA-N
• XLogP: 0.89
• TPSA: 228.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	0.89
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 ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate (CID 71516094) is ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate is CCOC(=O)COP(=O)(N[C@H](Cc1ccccc1)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is JYWFEGVNVUDWBD-UJJGGAMVSA-N. The full InChI is InChI=1S/C27H37N6O11P/c1-5-40-19(34)14-43-45(38,32-17(24(36)41-6-2)12-16-10-8-7-9-11-16)42-13-18-21(35)27(3,37)25(44-18)33-15-29-20-22(33)30-26(28)31-23(20)39-4/h7-11,15,17-18,21,25,35,37H,5-6,12-14H2,1-4H3,(H,32,38)(H2,28,30,31)/t17-,18-,21-,25-,27-,45?/m1/s1.

What are the key properties of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate?

ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 652.60 g/mol, XLogP of 0.89, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71516094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).