methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

C29H47N8O9P — CID 126714638

About methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 126714638) has the molecular formula C29H47N8O9P and a molecular weight of 682.72 g/mol. Its IUPAC name is methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 126714638
• Molecular Formula: C29H47N8O9P
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.32
• IUPAC Name: methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• SMILES: COC(=O)C(CC(C)C)NP(=O)(NC(CC(C)C)C(=O)OC)OC[C@H]1OC2(C)[C@@H](n3cnc4c(NC5CC5)nc(N)nc43)C2(O)C1O
• InChI: InChI=1S/C29H47N8O9P/c1-14(2)10-17(24(39)43-6)35-47(42,36-18(11-15(3)4)25(40)44-7)45-12-19-21(38)29(41)26(28(29,5)46-19)37-13-31-20-22(32-16-8-9-16)33-27(30)34-23(20)37/h13-19,21,26,38,41H,8-12H2,1-7H3,(H2,35,36,42)(H3,30,32,33,34)/t17?,18?,19-,21?,26-,28?,29?,47?/m1/s1
• InChIKey: CAVVNSIBUGYOGL-MKTGOYMJSA-N
• XLogP: 1.27
• TPSA: 234.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
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 methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (CID 126714638) is methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NP(=O)(NC(CC(C)C)C(=O)OC)OC[C@H]1OC2(C)[C@@H](n3cnc4c(NC5CC5)nc(N)nc43)C2(O)C1O.

What is the InChIKey of methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is CAVVNSIBUGYOGL-MKTGOYMJSA-N. The full InChI is InChI=1S/C29H47N8O9P/c1-14(2)10-17(24(39)43-6)35-47(42,36-18(11-15(3)4)25(40)44-7)45-12-19-21(38)29(41)26(28(29,5)46-19)37-13-31-20-22(32-16-8-9-16)33-27(30)34-23(20)37/h13-19,21,26,38,41H,8-12H2,1-7H3,(H2,35,36,42)(H3,30,32,33,34)/t17?,18?,19-,21?,26-,28?,29?,47?/m1/s1.

What are the key properties of methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 682.72 g/mol, XLogP of 1.27, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(3R,6S)-6-[2-amino-6-(cyclopropylamino)purin-9-yl]-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 126714638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).