[(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate

C70H128N7O42P5 — CID 158434822

About [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate

[(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate (PubChem CID 158434822) has the molecular formula C70H128N7O42P5 and a molecular weight of 1894.67 g/mol. Its IUPAC name is [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate
• PubChem CID: 158434822
• Molecular Formula: C70H128N7O42P5
• Molecular Weight: 1894.67 g/mol
• Exact Mass: 1893.68
• IUPAC Name: [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate
• SMILES: CC(=O)NC1[C@H](OCCCCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)CC2OP(=O)(O)OC(C)C)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C70H128N7O42P5/c1-45(2)118-124(98,99)119-50-34-55(77-44-73-56-46(3)71-43-72-66(56)77)114-54(50)38-112-123(96,97)113-42-70(39-100-22-19-31-109-120(90,91)106-28-16-10-7-13-25-103-67-57(74-47(4)81)63(87)60(84)51(35-78)115-67,40-101-23-20-32-110-121(92,93)107-29-17-11-8-14-26-104-68-58(75-48(5)82)64(88)61(85)52(36-79)116-68)41-102-24-21-33-111-122(94,95)108-30-18-12-9-15-27-105-69-59(76-49(6)83)65(89)62(86)53(37-80)117-69/h43-45,50-55,57-65,67-69,78-80,84-89H,7-42H2,1-6H3,(H,74,81)(H,75,82)(H,76,83)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t50?,51?,52?,53?,54-,55-,57?,58?,59?,60+,61+,62+,63-,64-,65-,67-,68-,69-,70?/m1/s1
• InChIKey: HCCFHAHVZDNBJM-FUJVIASZSA-N
• XLogP: 0.64
• TPSA: 684.07 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 65
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.67
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate?

The IUPAC name of [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate (CID 158434822) is [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-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-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate is CC(=O)NC1[C@H](OCCCCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)CC2OP(=O)(O)OC(C)C)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate?

The InChIKey is HCCFHAHVZDNBJM-FUJVIASZSA-N. The full InChI is InChI=1S/C70H128N7O42P5/c1-45(2)118-124(98,99)119-50-34-55(77-44-73-56-46(3)71-43-72-66(56)77)114-54(50)38-112-123(96,97)113-42-70(39-100-22-19-31-109-120(90,91)106-28-16-10-7-13-25-103-67-57(74-47(4)81)63(87)60(84)51(35-78)115-67,40-101-23-20-32-110-121(92,93)107-29-17-11-8-14-26-104-68-58(75-48(5)82)64(88)61(85)52(36-79)116-68)41-102-24-21-33-111-122(94,95)108-30-18-12-9-15-27-105-69-59(76-49(6)83)65(89)62(86)53(37-80)117-69/h43-45,50-55,57-65,67-69,78-80,84-89H,7-42H2,1-6H3,(H,74,81)(H,75,82)(H,76,83)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t50?,51?,52?,53?,54-,55-,57?,58?,59?,60+,61+,62+,63-,64-,65-,67-,68-,69-,70?/m1/s1.

What are the key properties of [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate?

[(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate has a molecular weight of 1894.67 g/mol, XLogP of 0.64, 65 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[[[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2,2-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate is sourced from PubChem (CID 158434822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).