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

C27H40N9O12P — CID 136617574

About 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 136617574) has the molecular formula C27H40N9O12P and a molecular weight of 713.64 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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 136617574
• Molecular Formula: C27H40N9O12P
• Molecular Weight: 713.64 g/mol
• Exact Mass: 713.25
• IUPAC Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(2-morpholin-4-ylethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COC1C(O)[C@@H](COP(=O)(NCCN2CCOCC2)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/C27H40N9O12P/c1-14-10-35(27(41)33-23(14)39)18-9-15(16(11-37)46-18)48-49(42,30-3-4-34-5-7-44-8-6-34)45-12-17-20(38)21(43-2)25(47-17)36-13-29-19-22(36)31-26(28)32-24(19)40/h10,13,15-18,20-21,25,37-38H,3-9,11-12H2,1-2H3,(H,30,42)(H,33,39,41)(H3,28,31,32,40)/t15?,16-,17-,18-,20?,21?,25-,49?/m1/s1
• InChIKey: SKJVPTGXPLBHNJ-VNSMFKPOSA-N
• XLogP: -2.45
• TPSA: 272.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.64
LogP ≤ 5	-2.45
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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 136617574) is 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC1C(O)[C@@H](COP(=O)(NCCN2CCOCC2)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-(2-morpholin-4-ylethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is SKJVPTGXPLBHNJ-VNSMFKPOSA-N. The full InChI is InChI=1S/C27H40N9O12P/c1-14-10-35(27(41)33-23(14)39)18-9-15(16(11-37)46-18)48-49(42,30-3-4-34-5-7-44-8-6-34)45-12-17-20(38)21(43-2)25(47-17)36-13-29-19-22(36)31-26(28)32-24(19)40/h10,13,15-18,20-21,25,37-38H,3-9,11-12H2,1-2H3,(H,30,42)(H,33,39,41)(H3,28,31,32,40)/t15?,16-,17-,18-,20?,21?,25-,49?/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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 713.64 g/mol, XLogP of -2.45, 13 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-(2-morpholin-4-ylethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136617574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).