methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C40H56N7O12P — CID 56925577

About methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 56925577) has the molecular formula C40H56N7O12P and a molecular weight of 857.90 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• PubChem CID: 56925577
• Molecular Formula: C40H56N7O12P
• Molecular Weight: 857.90 g/mol
• Exact Mass: 857.37
• IUPAC Name: methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NP(=O)(N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C40H56N7O12P/c1-38(2,3)58-25-15-11-23(12-16-25)19-27(34(49)54-9)45-60(52,46-28(35(50)55-10)20-24-13-17-26(18-14-24)59-39(4,5)6)56-21-29-31(48)40(7,51)36(57-29)47-22-42-30-32(47)43-37(41)44-33(30)53-8/h11-18,22,27-29,31,36,48,51H,19-21H2,1-10H3,(H2,41,43,44)(H2,45,46,52)/t27-,28-,29+,31+,36+,40+/m0/s1
• InChIKey: UYTNQMGFFCWXEO-JYDNVMAASA-N
• XLogP: 3.65
• TPSA: 249.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.90
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 56925577) is methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NP(=O)(N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The InChIKey is UYTNQMGFFCWXEO-JYDNVMAASA-N. The full InChI is InChI=1S/C40H56N7O12P/c1-38(2,3)58-25-15-11-23(12-16-25)19-27(34(49)54-9)45-60(52,46-28(35(50)55-10)20-24-13-17-26(18-14-24)59-39(4,5)6)56-21-29-31(48)40(7,51)36(57-29)47-22-42-30-32(47)43-37(41)44-33(30)53-8/h11-18,22,27-29,31,36,48,51H,19-21H2,1-10H3,(H2,41,43,44)(H2,45,46,52)/t27-,28-,29+,31+,36+,40+/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 857.90 g/mol, XLogP of 3.65, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]phosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 56925577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).