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

C72H142N5O40P5 — CID 158248273

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

[(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane (PubChem CID 158248273) has the molecular formula C72H142N5O40P5 and a molecular weight of 1872.79 g/mol. Its IUPAC name is [(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane.

Molecular Properties

• Compound Name: [(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane
• PubChem CID: 158248273
• Molecular Formula: C72H142N5O40P5
• Molecular Weight: 1872.79 g/mol
• Exact Mass: 1871.79
• IUPAC Name: [(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane
• SMILES: C.C.C.C.CC(=O)NC1[C@H](OCCCCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)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/C68H126N5O40P5.4CH4/c1-45(2)112-118(92,93)113-50-34-55(73-44-71-56-48(5)69-43-70-64(56)73)108-54(50)38-106-117(90,91)107-42-68(39-94-22-19-31-103-114(84,85)100-28-16-10-7-13-25-97-65-46(3)58(78)60(80)51(35-74)109-65,40-95-23-20-32-104-115(86,87)101-29-17-11-8-14-26-98-66-47(4)59(79)61(81)52(36-75)110-66)41-96-24-21-33-105-116(88,89)102-30-18-12-9-15-27-99-67-57(72-49(6)77)63(83)62(82)53(37-76)111-67;;;;/h43-47,50-55,57-63,65-67,74-76,78-83H,7-42H2,1-6H3,(H,72,77)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93);4*1H4/t46?,47?,50?,51?,52?,53?,54-,55-,57?,58-,59-,60+,61+,62+,63-,65-,66-,67-,68?;;;;/m1..../s1
• InChIKey: GGJXIDJNJXRFPW-WBSYBQDXSA-N
• XLogP: 5.44
• TPSA: 625.87 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 63
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1872.79
LogP ≤ 5	5.44
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane (CID 158248273) is [(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane.

What is the SMILES notation for [(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane?

The canonical SMILES for [(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane is C.C.C.C.CC(=O)NC1[C@H](OCCCCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)(COCCCOP(=O)(O)OCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)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-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane?

The InChIKey is GGJXIDJNJXRFPW-WBSYBQDXSA-N. The full InChI is InChI=1S/C68H126N5O40P5.4CH4/c1-45(2)112-118(92,93)113-50-34-55(73-44-71-56-48(5)69-43-70-64(56)73)108-54(50)38-106-117(90,91)107-42-68(39-94-22-19-31-103-114(84,85)100-28-16-10-7-13-25-97-65-46(3)58(78)60(80)51(35-74)109-65,40-95-23-20-32-104-115(86,87)101-29-17-11-8-14-26-98-66-47(4)59(79)61(81)52(36-75)110-66)41-96-24-21-33-105-116(88,89)102-30-18-12-9-15-27-99-67-57(72-49(6)77)63(83)62(82)53(37-76)111-67;;;;/h43-47,50-55,57-63,65-67,74-76,78-83H,7-42H2,1-6H3,(H,72,77)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93);4*1H4/t46?,47?,50?,51?,52?,53?,54-,55-,57?,58-,59-,60+,61+,62+,63-,65-,66-,67-,68?;;;;/m1..../s1.

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

[(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane has a molecular weight of 1872.79 g/mol, XLogP of 5.44, 63 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[[[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propoxy]-hydroxyphosphoryl]oxymethyl]-5-(6-methylpurin-9-yl)oxolan-3-yl] propan-2-yl hydrogen phosphate;methane is sourced from PubChem (CID 158248273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).