[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C38H47Br2N16O22P3 — CID 135566245

About [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135566245) has the molecular formula C38H47Br2N16O22P3 and a molecular weight of 1332.61 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 135566245
• Molecular Formula: C38H47Br2N16O22P3
• Molecular Weight: 1332.61 g/mol
• Exact Mass: 1330.06
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(Br)c(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(Br)c(N)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C38H47Br2N16O22P3/c39-13-5-53(37(61)47-29(13)41)24-2-16(19(7-57)72-24)76-80(65,66)70-10-22-18(4-26(75-22)56-12-46-28-32(56)50-36(44)52-34(28)60)78-81(67,68)71-9-21-17(3-25(74-21)54-6-14(40)30(42)48-38(54)62)77-79(63,64)69-8-20-15(58)1-23(73-20)55-11-45-27-31(55)49-35(43)51-33(27)59/h5-6,11-12,15-26,57-58H,1-4,7-10H2,(H,63,64)(H,65,66)(H,67,68)(H2,41,47,61)(H2,42,48,62)(H3,43,49,51,59)(H3,44,50,52,60)/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+/m0/s1
• InChIKey: CUKFSCPGFNLECH-BSYKDPHBSA-N
• XLogP: -1.37
• TPSA: 545.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.61
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 135566245) is [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(Br)c(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(Br)c(N)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is CUKFSCPGFNLECH-BSYKDPHBSA-N. The full InChI is InChI=1S/C38H47Br2N16O22P3/c39-13-5-53(37(61)47-29(13)41)24-2-16(19(7-57)72-24)76-80(65,66)70-10-22-18(4-26(75-22)56-12-46-28-32(56)50-36(44)52-34(28)60)78-81(67,68)71-9-21-17(3-25(74-21)54-6-14(40)30(42)48-38(54)62)77-79(63,64)69-8-20-15(58)1-23(73-20)55-11-45-27-31(55)49-35(43)51-33(27)59/h5-6,11-12,15-26,57-58H,1-4,7-10H2,(H,63,64)(H,65,66)(H,67,68)(H2,41,47,61)(H2,42,48,62)(H3,43,49,51,59)(H3,44,50,52,60)/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1332.61 g/mol, XLogP of -1.37, 20 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135566245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).