[(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane

C63H111N9O22P2 — CID 157472418

About [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane

[(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane (PubChem CID 157472418) has the molecular formula C63H111N9O22P2 and a molecular weight of 1408.57 g/mol. Its IUPAC name is [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane.

Molecular Properties

• Compound Name: [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane
• PubChem CID: 157472418
• Molecular Formula: C63H111N9O22P2
• Molecular Weight: 1408.57 g/mol
• Exact Mass: 1407.73
• IUPAC Name: [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane
• SMILES: C.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
• InChI: InChI=1S/C62H107N9O22P2.CH4/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;/h45-47,52-54,58,72-73,78H,2-44,63H2,1H3,(H,65,79)(H,69,80)(H,82,83)(H,84,85)(H2,64,66,67);1H4/t47-,52+,53-,54+,58+,62?;/m0./s1
• InChIKey: BVEUXRNUNDUKNL-ZCOVGINWSA-N
• XLogP: 5.72
• TPSA: 451.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 58
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1408.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

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)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane?

The IUPAC name of [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane (CID 157472418) is [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane.

What is the SMILES notation for [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane?

The canonical SMILES for [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane is C.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.

What is the InChIKey of [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane?

The InChIKey is BVEUXRNUNDUKNL-ZCOVGINWSA-N. The full InChI is InChI=1S/C62H107N9O22P2.CH4/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;/h45-47,52-54,58,72-73,78H,2-44,63H2,1H3,(H,65,79)(H,69,80)(H,82,83)(H,84,85)(H2,64,66,67);1H4/t47-,52+,53-,54+,58+,62?;/m0./s1.

What are the key properties of [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane?

[(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane has a molecular weight of 1408.57 g/mol, XLogP of 5.72, 58 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;methane is sourced from PubChem (CID 157472418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).