2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C29H36IN6O9P — CID 90149953

About 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 90149953) has the molecular formula C29H36IN6O9P and a molecular weight of 770.52 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 90149953
• Molecular Formula: C29H36IN6O9P
• Molecular Weight: 770.52 g/mol
• Exact Mass: 770.13
• IUPAC Name: 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1nc(I)n2[C@@H]1OC(COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C29H36IN6O9P/c1-15(2)13-42-25(38)16(3)35-46(40,45-19-12-8-10-17-9-6-7-11-18(17)19)43-14-20-22(37)29(4,39)26(44-20)36-23-21(32-27(36)30)24(41-5)34-28(31)33-23/h6-12,15-16,20,22,26,37,39H,13-14H2,1-5H3,(H,35,40)(H2,31,33,34)/t16-,20?,22+,26+,29+,46?/m0/s1
• InChIKey: ZPJMWYKVTWCFQQ-BVCGEYJESA-N
• XLogP: 3.57
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.52
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 90149953) is 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1nc(I)n2[C@@H]1OC(COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is ZPJMWYKVTWCFQQ-BVCGEYJESA-N. The full InChI is InChI=1S/C29H36IN6O9P/c1-15(2)13-42-25(38)16(3)35-46(40,45-19-12-8-10-17-9-6-7-11-18(17)19)43-14-20-22(37)29(4,39)26(44-20)36-23-21(32-27(36)30)24(41-5)34-28(31)33-23/h6-12,15-16,20,22,26,37,39H,13-14H2,1-5H3,(H,35,40)(H2,31,33,34)/t16-,20?,22+,26+,29+,46?/m0/s1.

What are the key properties of 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 770.52 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90149953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).