propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

C31H51N6O11P — CID 118680166

About propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 118680166) has the molecular formula C31H51N6O11P and a molecular weight of 714.75 g/mol. Its IUPAC name is propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 118680166
• Molecular Formula: C31H51N6O11P
• Molecular Weight: 714.75 g/mol
• Exact Mass: 714.34
• IUPAC Name: propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• SMILES: CCCOC(=O)[C@H](CC(C)C)NP(=O)(N[C@@H](CC(C)C)C(=O)OCCC)OC[C@H]1OC2C(n3cnc4c(OC)nc(=O)[nH]c43)CC2(O)[C@H]1O
• InChI: InChI=1S/C31H51N6O11P/c1-8-10-45-28(39)19(12-17(3)4)35-49(43,36-20(13-18(5)6)29(40)46-11-9-2)47-15-22-24(38)31(42)14-21(25(31)48-22)37-16-32-23-26(37)33-30(41)34-27(23)44-7/h16-22,24-25,38,42H,8-15H2,1-7H3,(H,33,34,41)(H2,35,36,43)/t19-,20-,21?,22+,24-,25?,31?/m0/s1
• InChIKey: OECBHKGBUWWYJC-COPVPZAHSA-N
• XLogP: 1.97
• TPSA: 225.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (CID 118680166) is propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is CCCOC(=O)[C@H](CC(C)C)NP(=O)(N[C@@H](CC(C)C)C(=O)OCCC)OC[C@H]1OC2C(n3cnc4c(OC)nc(=O)[nH]c43)CC2(O)[C@H]1O.

What is the InChIKey of propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is OECBHKGBUWWYJC-COPVPZAHSA-N. The full InChI is InChI=1S/C31H51N6O11P/c1-8-10-45-28(39)19(12-17(3)4)35-49(43,36-20(13-18(5)6)29(40)46-11-9-2)47-15-22-24(38)31(42)14-21(25(31)48-22)37-16-32-23-26(37)33-30(41)34-27(23)44-7/h16-22,24-25,38,42H,8-15H2,1-7H3,(H,33,34,41)(H2,35,36,43)/t19-,20-,21?,22+,24-,25?,31?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 714.75 g/mol, XLogP of 1.97, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(3R,4S)-4,5-dihydroxy-7-(6-methoxy-2-oxo-3H-purin-9-yl)-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-4-methyl-1-oxo-1-propoxypentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 118680166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).