propan-2-yl (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

C28H39N6O11P — CID 71515872

About propan-2-yl (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

propan-2-yl (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 71515872) has the molecular formula C28H39N6O11P and a molecular weight of 666.63 g/mol. Its IUPAC name is propan-2-yl (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: propan-2-yl (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: 71515872
• Molecular Formula: C28H39N6O11P
• Molecular Weight: 666.63 g/mol
• Exact Mass: 666.24
• IUPAC Name: propan-2-yl (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)OC(C)C)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C28H39N6O11P/c1-6-41-20(35)14-43-46(39,33-18(25(37)44-16(2)3)12-17-10-8-7-9-11-17)42-13-19-22(36)28(4,38)26(45-19)34-15-30-21-23(34)31-27(29)32-24(21)40-5/h7-11,15-16,18-19,22,26,36,38H,6,12-14H2,1-5H3,(H,33,39)(H2,29,31,32)/t18-,19-,22-,26-,28-,46?/m1/s1
• InChIKey: KDZZDQHOSDAGGT-BOTAKOAWSA-N
• XLogP: 1.28
• TPSA: 228.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	1.28
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 (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 propan-2-yl (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 71515872) is propan-2-yl (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 propan-2-yl (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 propan-2-yl (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)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 (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 KDZZDQHOSDAGGT-BOTAKOAWSA-N. The full InChI is InChI=1S/C28H39N6O11P/c1-6-41-20(35)14-43-46(39,33-18(25(37)44-16(2)3)12-17-10-8-7-9-11-17)42-13-19-22(36)28(4,38)26(45-19)34-15-30-21-23(34)31-27(29)32-24(21)40-5/h7-11,15-16,18-19,22,26,36,38H,6,12-14H2,1-5H3,(H,33,39)(H2,29,31,32)/t18-,19-,22-,26-,28-,46?/m1/s1.

What are the key properties of propan-2-yl (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?

propan-2-yl (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 666.63 g/mol, XLogP of 1.28, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (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 71515872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).