1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C29H35N8O13P — CID 136617576

About 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 136617576) has the molecular formula C29H35N8O13P and a molecular weight of 734.62 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 136617576
• Molecular Formula: C29H35N8O13P
• Molecular Weight: 734.62 g/mol
• Exact Mass: 734.21
• IUPAC Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COC1C(O)[C@@H](COP(=O)(NCc2cccc3c2OCO3)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C29H35N8O13P/c1-13-8-36(29(42)35-25(13)40)19-6-16(17(9-38)48-19)50-51(43,32-7-14-4-3-5-15-22(14)46-12-45-15)47-10-18-21(39)23(44-2)27(49-18)37-11-31-20-24(37)33-28(30)34-26(20)41/h3-5,8,11,16-19,21,23,27,38-39H,6-7,9-10,12H2,1-2H3,(H,32,43)(H,35,40,42)(H3,30,33,34,41)/t16?,17-,18-,19-,21?,23?,27-,51?/m1/s1
• InChIKey: PFMBQGSAUBCIJA-NKZJYAPASA-N
• XLogP: -0.86
• TPSA: 278.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.62
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 136617576) is 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC1C(O)[C@@H](COP(=O)(NCc2cccc3c2OCO3)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is PFMBQGSAUBCIJA-NKZJYAPASA-N. The full InChI is InChI=1S/C29H35N8O13P/c1-13-8-36(29(42)35-25(13)40)19-6-16(17(9-38)48-19)50-51(43,32-7-14-4-3-5-15-22(14)46-12-45-15)47-10-18-21(39)23(44-2)27(49-18)37-11-31-20-24(37)33-28(30)34-26(20)41/h3-5,8,11,16-19,21,23,27,38-39H,6-7,9-10,12H2,1-2H3,(H,32,43)(H,35,40,42)(H3,30,33,34,41)/t16?,17-,18-,19-,21?,23?,27-,51?/m1/s1.

What are the key properties of 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 734.62 g/mol, XLogP of -0.86, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136617576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).