2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid

C76H90N17O27P3 — CID 119077250

About 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 119077250) has the molecular formula C76H90N17O27P3 and a molecular weight of 1766.57 g/mol. Its IUPAC name is 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid
• PubChem CID: 119077250
• Molecular Formula: C76H90N17O27P3
• Molecular Weight: 1766.57 g/mol
• Exact Mass: 1765.54
• IUPAC Name: 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid
• SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4ccc(NC(=O)C(C)C)nc4=O)C[C@@H]3OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)C[C@@H]3OP(=O)(OCCC#N)OC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccccc3)C(C)C)C(=O)NCC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C76H90N17O27P3/c1-45(2)65(88-73(102)51(32-48-18-9-6-10-19-48)84-60(95)33-49-20-11-7-12-21-49)74(103)85-52(72(101)80-37-64(96)97)40-112-121(106,109-29-15-25-77)119-55-36-63(93-44-83-66-67(81-43-82-68(66)93)89-71(100)50-22-13-8-14-23-50)117-58(55)42-114-123(108,111-31-17-27-79)120-54-35-61(91-28-24-59(87-75(91)104)86-69(98)46(3)4)116-57(54)41-113-122(107,110-30-16-26-78)118-53-34-62(115-56(53)39-94)92-38-47(5)70(99)90-76(92)105/h6-14,18-24,28,38,43-46,51-58,61-63,65,94H,15-17,29-37,39-42H2,1-5H3,(H,80,101)(H,84,95)(H,85,103)(H,88,102)(H,96,97)(H,90,99,105)(H,81,82,89,100)(H,86,87,98,104)/t51-,52-,53-,54-,55-,56+,57+,58+,61+,62+,63+,65-,121?,122?,123?/m0/s1
• InChIKey: SAYYNTQVUOKOIT-UOPSRWBDSA-N
• XLogP: 4.76
• TPSA: 598.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.57
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid (CID 119077250) is 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid is Cc1cn([C@H]2C[C@H](OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4ccc(NC(=O)C(C)C)nc4=O)C[C@@H]3OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)C[C@@H]3OP(=O)(OCCC#N)OC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccccc3)C(C)C)C(=O)NCC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid?

The InChIKey is SAYYNTQVUOKOIT-UOPSRWBDSA-N. The full InChI is InChI=1S/C76H90N17O27P3/c1-45(2)65(88-73(102)51(32-48-18-9-6-10-19-48)84-60(95)33-49-20-11-7-12-21-49)74(103)85-52(72(101)80-37-64(96)97)40-112-121(106,109-29-15-25-77)119-55-36-63(93-44-83-66-67(81-43-82-68(66)93)89-71(100)50-22-13-8-14-23-50)117-58(55)42-114-123(108,111-31-17-27-79)120-54-35-61(91-28-24-59(87-75(91)104)86-69(98)46(3)4)116-57(54)41-113-122(107,110-30-16-26-78)118-53-34-62(115-56(53)39-94)92-38-47(5)70(99)90-76(92)105/h6-14,18-24,28,38,43-46,51-58,61-63,65,94H,15-17,29-37,39-42H2,1-5H3,(H,80,101)(H,84,95)(H,85,103)(H,88,102)(H,96,97)(H,90,99,105)(H,81,82,89,100)(H,86,87,98,104)/t51-,52-,53-,54-,55-,56+,57+,58+,61+,62+,63+,65-,121?,122?,123?/m0/s1.

What are the key properties of 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid?

2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 1766.57 g/mol, XLogP of 4.76, 45 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 119077250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).