4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one

C23H33N9O6 — CID 59996245

About 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one

4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 59996245) has the molecular formula C23H33N9O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 59996245
• Molecular Formula: C23H33N9O6
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.26
• IUPAC Name: 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one
• SMILES: CC[C@H]1O[C@@H](n2cc(CCNC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3O)c(N)nc2=O)C[C@@H]1OC
• InChI: InChI=1S/C23H33N9O6/c1-3-12-13(36-2)6-15(37-12)31-8-11(19(24)30-23(31)35)4-5-26-7-14-17(33)18(34)22(38-14)32-10-29-16-20(25)27-9-28-21(16)32/h8-10,12-15,17-18,22,26,33-34H,3-7H2,1-2H3,(H2,24,30,35)(H2,25,27,28)/t12-,13+,14-,15-,17?,18+,22-/m1/s1
• InChIKey: LOIYNTBTQAGKSE-NVJPSKJCSA-N
• XLogP: -1.29
• TPSA: 210.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one (CID 59996245) is 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one is CC[C@H]1O[C@@H](n2cc(CCNC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3O)c(N)nc2=O)C[C@@H]1OC.

What is the InChIKey of 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is LOIYNTBTQAGKSE-NVJPSKJCSA-N. The full InChI is InChI=1S/C23H33N9O6/c1-3-12-13(36-2)6-15(37-12)31-8-11(19(24)30-23(31)35)4-5-26-7-14-17(33)18(34)22(38-14)32-10-29-16-20(25)27-9-28-21(16)32/h8-10,12-15,17-18,22,26,33-34H,3-7H2,1-2H3,(H2,24,30,35)(H2,25,27,28)/t12-,13+,14-,15-,17?,18+,22-/m1/s1.

What are the key properties of 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one?

4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 531.57 g/mol, XLogP of -1.29, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[2-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]ethyl]-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 59996245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).