[(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate

C51H92N5O40P5 — CID 161245519

About [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate

[(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate (PubChem CID 161245519) has the molecular formula C51H92N5O40P5 and a molecular weight of 1570.16 g/mol. Its IUPAC name is [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate
• PubChem CID: 161245519
• Molecular Formula: C51H92N5O40P5
• Molecular Weight: 1570.16 g/mol
• Exact Mass: 1569.40
• IUPAC Name: [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate
• SMILES: CC(=O)NC1[C@H](OCCOP(=O)(O)OCOCC(CCOP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)CC2OP(=O)(O)OC(C)C)(COCOP(=O)(O)OCCO[C@@H]2OC(CO)[C@H](O)C(O)C2C)COCOP(=O)(O)OCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C51H92N5O40P5/c1-28(2)95-101(75,76)96-33-15-38(56-24-54-39-31(5)52-23-53-47(39)56)91-37(33)19-87-97(67,68)83-8-7-51(20-77-25-88-98(69,70)84-12-9-80-48-29(3)41(61)43(63)34(16-57)92-48,21-78-26-89-99(71,72)85-13-10-81-49-30(4)42(62)44(64)35(17-58)93-49)22-79-27-90-100(73,74)86-14-11-82-50-40(55-32(6)60)46(66)45(65)36(18-59)94-50/h23-24,28-30,33-38,40-46,48-50,57-59,61-66H,7-22,25-27H2,1-6H3,(H,55,60)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t29?,30?,33?,34?,35?,36?,37-,38-,40?,41-,42?,43+,44+,45+,46-,48-,49-,50-,51?/m1/s1
• InChIKey: VAOWHAKGZFGJFB-NJUACUKBSA-N
• XLogP: -2.69
• TPSA: 625.87 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 46
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.16
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate?

The IUPAC name of [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate (CID 161245519) is [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate is CC(=O)NC1[C@H](OCCOP(=O)(O)OCOCC(CCOP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)CC2OP(=O)(O)OC(C)C)(COCOP(=O)(O)OCCO[C@@H]2OC(CO)[C@H](O)C(O)C2C)COCOP(=O)(O)OCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate?

The InChIKey is VAOWHAKGZFGJFB-NJUACUKBSA-N. The full InChI is InChI=1S/C51H92N5O40P5/c1-28(2)95-101(75,76)96-33-15-38(56-24-54-39-31(5)52-23-53-47(39)56)91-37(33)19-87-97(67,68)83-8-7-51(20-77-25-88-98(69,70)84-12-9-80-48-29(3)41(61)43(63)34(16-57)92-48,21-78-26-89-99(71,72)85-13-10-81-49-30(4)42(62)44(64)35(17-58)93-49)22-79-27-90-100(73,74)86-14-11-82-50-40(55-32(6)60)46(66)45(65)36(18-59)94-50/h23-24,28-30,33-38,40-46,48-50,57-59,61-66H,7-22,25-27H2,1-6H3,(H,55,60)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t29?,30?,33?,34?,35?,36?,37-,38-,40?,41-,42?,43+,44+,45+,46-,48-,49-,50-,51?/m1/s1.

What are the key properties of [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate?

[(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate has a molecular weight of 1570.16 g/mol, XLogP of -2.69, 46 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[[[3-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-4-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-3-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]butoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate is sourced from PubChem (CID 161245519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).