[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate

C63H111N13O24P2 — CID 121246001

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 121246001) has the molecular formula C63H111N13O24P2 and a molecular weight of 1496.60 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate
• PubChem CID: 121246001
• Molecular Formula: C63H111N13O24P2
• Molecular Weight: 1496.60 g/mol
• Exact Mass: 1495.73
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO)(COCCC(=O)NCCCNC(=O)CCCCO)COCCC(=O)NCCCNC(=O)CCCCO
• InChI: InChI=1S/C63H111N13O24P2/c1-93-101(89,90)98-41-50-49(38-59(99-50)76-46-73-60-61(64)71-45-72-62(60)76)100-102(91,92)97-40-47-37-48(80)39-75(47)58(88)21-7-5-3-2-4-6-20-57(87)74-63(42-94-34-22-54(84)68-28-14-25-65-51(81)17-8-11-31-77,43-95-35-23-55(85)69-29-15-26-66-52(82)18-9-12-32-78)44-96-36-24-56(86)70-30-16-27-67-53(83)19-10-13-33-79/h45-50,59,77-80H,2-44H2,1H3,(H,65,81)(H,66,82)(H,67,83)(H,68,84)(H,69,85)(H,70,86)(H,74,87)(H,89,90)(H,91,92)(H2,64,71,72)/t47-,48+,49-,50+,59+/m0/s1
• InChIKey: GHHFSFTYJPEXMQ-AEHVDLHISA-N
• XLogP: 0.47
• TPSA: 522.99 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 59
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1496.60
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

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,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 121246001) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO)(COCCC(=O)NCCCNC(=O)CCCCO)COCCC(=O)NCCCNC(=O)CCCCO.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is GHHFSFTYJPEXMQ-AEHVDLHISA-N. The full InChI is InChI=1S/C63H111N13O24P2/c1-93-101(89,90)98-41-50-49(38-59(99-50)76-46-73-60-61(64)71-45-72-62(60)76)100-102(91,92)97-40-47-37-48(80)39-75(47)58(88)21-7-5-3-2-4-6-20-57(87)74-63(42-94-34-22-54(84)68-28-14-25-65-51(81)17-8-11-31-77,43-95-35-23-55(85)69-29-15-26-66-52(82)18-9-12-32-78)44-96-36-24-56(86)70-30-16-27-67-53(83)19-10-13-33-79/h45-50,59,77-80H,2-44H2,1H3,(H,65,81)(H,66,82)(H,67,83)(H,68,84)(H,69,85)(H,70,86)(H,74,87)(H,89,90)(H,91,92)(H2,64,71,72)/t47-,48+,49-,50+,59+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 1496.60 g/mol, XLogP of 0.47, 59 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 121246001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).