[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate

C39H48ClN10O16P3 — CID 46883747

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate (PubChem CID 46883747) has the molecular formula C39H48ClN10O16P3 and a molecular weight of 1041.24 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate
• PubChem CID: 46883747
• Molecular Formula: C39H48ClN10O16P3
• Molecular Weight: 1041.24 g/mol
• Exact Mass: 1040.22
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate
• SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCOP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)c2c1
• InChI: InChI=1S/C39H48ClN10O16P3/c1-59-23-7-9-26-25(15-23)35(24-8-6-22(40)14-27(24)47-26)43-11-4-2-3-5-13-60-68(55,56)61-18-31-29(17-33(63-31)49-12-10-32(41)48-39(49)51)66-69(57,58)62-19-30-28(65-67(52,53)54)16-34(64-30)50-21-46-36-37(42)44-20-45-38(36)50/h6-10,12,14-15,20-21,28-31,33-34H,2-5,11,13,16-19H2,1H3,(H,43,47)(H,55,56)(H,57,58)(H2,41,48,51)(H2,42,44,45)(H2,52,53,54)/t28-,29-,30+,31+,33+,34+/m0/s1
• InChIKey: ZHASJZSMFOCWPK-RGZITDJTSA-N
• XLogP: 4.97
• TPSA: 361.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.24
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate (CID 46883747) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate is COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCOP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)c2c1.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate?

The InChIKey is ZHASJZSMFOCWPK-RGZITDJTSA-N. The full InChI is InChI=1S/C39H48ClN10O16P3/c1-59-23-7-9-26-25(15-23)35(24-8-6-22(40)14-27(24)47-26)43-11-4-2-3-5-13-60-68(55,56)61-18-31-29(17-33(63-31)49-12-10-32(41)48-39(49)51)66-69(57,58)62-19-30-28(65-67(52,53)54)16-34(64-30)50-21-46-36-37(42)44-20-45-38(36)50/h6-10,12,14-15,20-21,28-31,33-34H,2-5,11,13,16-19H2,1H3,(H,43,47)(H,55,56)(H,57,58)(H2,41,48,51)(H2,42,44,45)(H2,52,53,54)/t28-,29-,30+,31+,33+,34+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate has a molecular weight of 1041.24 g/mol, XLogP of 4.97, 22 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl hydrogen phosphate is sourced from PubChem (CID 46883747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).