propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate

C29H40ClN6O10P — CID 90301275

About propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 90301275) has the molecular formula C29H40ClN6O10P and a molecular weight of 699.10 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 90301275
• Molecular Formula: C29H40ClN6O10P
• Molecular Weight: 699.10 g/mol
• Exact Mass: 698.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OCC1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C29H40ClN6O10P/c1-15(2)43-21(37)12-11-18-9-7-8-10-19(18)46-47(41,35-17(5)26(39)44-16(3)4)42-13-20-23(38)29(6,40)27(45-20)36-14-32-22-24(30)33-28(31)34-25(22)36/h7-10,14-17,20,23,27,38,40H,11-13H2,1-6H3,(H,35,41)(H2,31,33,34)/t17-,20?,23+,27+,29+,47?/m0/s1
• InChIKey: SKTKALBBNVBPDE-GMNMBCJQSA-N
• XLogP: 3.09
• TPSA: 219.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.10
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
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 propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate (CID 90301275) is propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OCC1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is SKTKALBBNVBPDE-GMNMBCJQSA-N. The full InChI is InChI=1S/C29H40ClN6O10P/c1-15(2)43-21(37)12-11-18-9-7-8-10-19(18)46-47(41,35-17(5)26(39)44-16(3)4)42-13-20-23(38)29(6,40)27(45-20)36-14-32-22-24(30)33-28(31)34-25(22)36/h7-10,14-17,20,23,27,38,40H,11-13H2,1-6H3,(H,35,41)(H2,31,33,34)/t17-,20?,23+,27+,29+,47?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 699.10 g/mol, XLogP of 3.09, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 90301275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).