1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

C₃₂H₃₇ClN₅O₅P — CID 129029785

About 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 129029785) has the molecular formula C₃₂H₃₇ClN₅O₅P and a molecular weight of 638.11 g/mol. Its IUPAC name is 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 129029785
• Molecular Formula: C₃₂H₃₇ClN₅O₅P
• Molecular Weight: 638.11 g/mol
• Exact Mass: 637.22
• IUPAC Name: 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](COP(=O)(Cl)N(C)CCN)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C32H37ClN5O5P/c1-24-20-38(31(40)35-30(24)39)29-22-37(21-28(43-29)23-42-44(33,41)36(2)19-18-34)32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20,28-29H,18-19,21-23,34H2,1-2H3,(H,35,39,40)/t28-,29+,44?/m0/s1
• InChIKey: UVJXZDLYCBGETK-NTEHWFDVSA-N
• XLogP: 4.29
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.11
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 129029785) is 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](COP(=O)(Cl)N(C)CCN)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is UVJXZDLYCBGETK-NTEHWFDVSA-N. The full InChI is InChI=1S/C32H37ClN5O5P/c1-24-20-38(31(40)35-30(24)39)29-22-37(21-28(43-29)23-42-44(33,41)36(2)19-18-34)32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20,28-29H,18-19,21-23,34H2,1-2H3,(H,35,39,40)/t28-,29+,44?/m0/s1.

What are the key properties of 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 638.11 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 129029785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129029785 — identifiers, structure, computed properties (public domain)

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