[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate

C118H209N19O42P4 — CID 160558002

About [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 160558002) has the molecular formula C118H209N19O42P4 and a molecular weight of 2689.96 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]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-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate
• PubChem CID: 160558002
• Molecular Formula: C118H209N19O42P4
• Molecular Weight: 2689.96 g/mol
• Exact Mass: 2688.38
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]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)CCCCN)(COCCC(=O)CCCCCC(=O)CCCCO)COCCC(=O)NCCCCC(=O)CCCCO.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)CCCCN)(COCCC(=O)CCCCN)COCCC(=O)NCCCCC(=O)CCCCO
• InChI: InChI=1S/C62H109N9O22P2.C56H100N10O20P2/c1-86-94(82,83)91-41-54-53(38-58(92-54)71-46-68-59-60(64)66-45-67-61(59)71)93-95(84,85)90-40-47-37-52(78)39-70(47)57(81)26-10-5-3-2-4-9-25-56(80)69-62(43-88-35-28-51(77)21-11-15-30-63,42-87-34-27-50(76)20-8-6-7-19-48(74)23-13-17-32-72)44-89-36-29-55(79)65-31-16-12-22-49(75)24-14-18-33-73;1-79-87(75,76)84-36-48-47(33-52(85-48)66-41-63-53-54(59)61-40-62-55(53)66)86-88(77,78)83-35-42-32-46(71)34-65(42)51(74)21-7-5-3-2-4-6-20-50(73)64-56(37-80-29-22-44(69)16-8-12-25-57,38-81-30-23-45(70)17-9-13-26-58)39-82-31-24-49(72)60-27-14-10-18-43(68)19-11-15-28-67/h45,47,52-54,58,68,72-73,78H,2-44,46,63H2,1H3,(H,65,79)(H,69,80)(H,82,83)(H,84,85)(H2,64,66,67);40,42,46-48,52,63,67,71H,2-39,41,57-58H2,1H3,(H,60,72)(H,64,73)(H,75,76)(H,77,78)(H2,59,61,62)/t47-,52+,53-,54+,58+,62?;42-,46+,47-,48+,52+/m00/s1
• InChIKey: QYYBOKOAYHVQFR-NQZICXTGSA-N
• XLogP: 7.95
• TPSA: 886.74 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 51
• Rotatable Bonds: 110
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2689.96
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	51

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-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]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-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 160558002) is [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]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-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]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-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]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)CCCCN)(COCCC(=O)CCCCCC(=O)CCCCO)COCCC(=O)NCCCCC(=O)CCCCO.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)CCCCN)(COCCC(=O)CCCCN)COCCC(=O)NCCCCC(=O)CCCCO.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is QYYBOKOAYHVQFR-NQZICXTGSA-N. The full InChI is InChI=1S/C62H109N9O22P2.C56H100N10O20P2/c1-86-94(82,83)91-41-54-53(38-58(92-54)71-46-68-59-60(64)66-45-67-61(59)71)93-95(84,85)90-40-47-37-52(78)39-70(47)57(81)26-10-5-3-2-4-9-25-56(80)69-62(43-88-35-28-51(77)21-11-15-30-63,42-87-34-27-50(76)20-8-6-7-19-48(74)23-13-17-32-72)44-89-36-29-55(79)65-31-16-12-22-49(75)24-14-18-33-73;1-79-87(75,76)84-36-48-47(33-52(85-48)66-41-63-53-54(59)61-40-62-55(53)66)86-88(77,78)83-35-42-32-46(71)34-65(42)51(74)21-7-5-3-2-4-6-20-50(73)64-56(37-80-29-22-44(69)16-8-12-25-57,38-81-30-23-45(70)17-9-13-26-58)39-82-31-24-49(72)60-27-14-10-18-43(68)19-11-15-28-67/h45,47,52-54,58,68,72-73,78H,2-44,46,63H2,1H3,(H,65,79)(H,69,80)(H,82,83)(H,84,85)(H2,64,66,67);40,42,46-48,52,63,67,71H,2-39,41,57-58H2,1H3,(H,60,72)(H,64,73)(H,75,76)(H,77,78)(H2,59,61,62)/t47-,52+,53-,54+,58+,62?;42-,46+,47-,48+,52+/m00/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 2689.96 g/mol, XLogP of 7.95, 110 rotatable bonds, 20 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(7-amino-3-oxoheptoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3-[[(2S,4R)-1-[10-[[1-(7-amino-3-oxoheptoxy)-2-[(13-hydroxy-3,9-dioxotridecoxy)methyl]-3-[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 160558002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).