1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione

C31H54N11O10P3 — CID 169315958

About 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 169315958) has the molecular formula C31H54N11O10P3 and a molecular weight of 833.76 g/mol. Its IUPAC name is 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 169315958
• Molecular Formula: C31H54N11O10P3
• Molecular Weight: 833.76 g/mol
• Exact Mass: 833.33
• IUPAC Name: 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COP(=O)(N(C)C)N1C[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(C(C)C)C(C)C)O[C@@H](n3cnc4c(N)ncnc43)C2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C1
• InChI: InChI=1S/C31H54N11O10P3/c1-20(2)53(45,21(3)4)49-16-23-13-40(15-26(52-23)42-19-35-27-28(32)33-18-34-29(27)42)55(47,38(8)9)50-17-24-12-39(54(46,48-10)37(6)7)14-25(51-24)41-11-22(5)30(43)36-31(41)44/h11,18-21,23-26H,12-17H2,1-10H3,(H2,32,33,34)(H,36,43,44)/t23-,24-,25+,26+,54?,55?/m0/s1
• InChIKey: XHRQHPQLSBBSCU-MRLJUTPJSA-N
• XLogP: 2.78
• TPSA: 234.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.76
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 169315958) is 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione is COP(=O)(N(C)C)N1C[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(C(C)C)C(C)C)O[C@@H](n3cnc4c(N)ncnc43)C2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C1.

What is the InChIKey of 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is XHRQHPQLSBBSCU-MRLJUTPJSA-N. The full InChI is InChI=1S/C31H54N11O10P3/c1-20(2)53(45,21(3)4)49-16-23-13-40(15-26(52-23)42-19-35-27-28(32)33-18-34-29(27)42)55(47,38(8)9)50-17-24-12-39(54(46,48-10)37(6)7)14-25(51-24)41-11-22(5)30(43)36-31(41)44/h11,18-21,23-26H,12-17H2,1-10H3,(H2,32,33,34)(H,36,43,44)/t23-,24-,25+,26+,54?,55?/m0/s1.

What are the key properties of 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 833.76 g/mol, XLogP of 2.78, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[di(propan-2-yl)phosphoryloxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 169315958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).