[1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate

C49H88N5O40P5 — CID 118944197

About [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate

[1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate (PubChem CID 118944197) has the molecular formula C49H88N5O40P5 and a molecular weight of 1542.11 g/mol. Its IUPAC name is [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate
• PubChem CID: 118944197
• Molecular Formula: C49H88N5O40P5
• Molecular Weight: 1542.11 g/mol
• Exact Mass: 1541.37
• IUPAC Name: [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate
• SMILES: CC(=O)NC1[C@H](OCCOP(=O)(O)OCOCC(COCOP(=O)(O)OCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)(COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)C[C@@H]2OP(=O)(O)OC(C)C)OCOP(=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/C49H88N5O40P5/c1-26(2)93-99(73,74)94-31-13-36(54-22-52-37-29(5)50-21-51-45(37)54)89-35(31)17-84-98(71,72)85-20-49(80-25-88-97(69,70)83-11-8-78-47-28(4)40(60)42(62)33(15-56)91-47,18-75-23-86-95(65,66)81-10-7-77-46-27(3)39(59)41(61)32(14-55)90-46)19-76-24-87-96(67,68)82-12-9-79-48-38(53-30(6)58)44(64)43(63)34(16-57)92-48/h21-22,26-28,31-36,38-44,46-48,55-57,59-64H,7-20,23-25H2,1-6H3,(H,53,58)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t27?,28?,31-,32?,33?,34?,35+,36+,38?,39+,40+,41-,42-,43-,44+,46+,47+,48+,49?/m0/s1
• InChIKey: ADNNGGKPZZQIJB-RWJSPINNSA-N
• XLogP: -3.33
• TPSA: 625.87 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 44
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.11
LogP ≤ 5	-3.33
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 [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate?

The IUPAC name of [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate (CID 118944197) is [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate.

What is the SMILES notation for [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate?

The canonical SMILES for [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate is CC(=O)NC1[C@H](OCCOP(=O)(O)OCOCC(COCOP(=O)(O)OCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)(COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)C[C@@H]2OP(=O)(O)OC(C)C)OCOP(=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 [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate?

The InChIKey is ADNNGGKPZZQIJB-RWJSPINNSA-N. The full InChI is InChI=1S/C49H88N5O40P5/c1-26(2)93-99(73,74)94-31-13-36(54-22-52-37-29(5)50-21-51-45(37)54)89-35(31)17-84-98(71,72)85-20-49(80-25-88-97(69,70)83-11-8-78-47-28(4)40(60)42(62)33(15-56)91-47,18-75-23-86-95(65,66)81-10-7-77-46-27(3)39(59)41(61)32(14-55)90-46)19-76-24-87-96(67,68)82-12-9-79-48-38(53-30(6)58)44(64)43(63)34(16-57)92-48/h21-22,26-28,31-36,38-44,46-48,55-57,59-64H,7-20,23-25H2,1-6H3,(H,53,58)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t27?,28?,31-,32?,33?,34?,35+,36+,38?,39+,40+,41-,42-,43-,44+,46+,47+,48+,49?/m0/s1.

What are the key properties of [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate?

[1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate has a molecular weight of 1542.11 g/mol, XLogP of -3.33, 44 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxy]-2-[[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy-hydroxyphosphoryl]oxymethoxymethyl]-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropan-2-yl]oxymethyl 2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethyl hydrogen phosphate is sourced from PubChem (CID 118944197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).