2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid

C59H72N9O20P — CID 174218661

About 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid

2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid (PubChem CID 174218661) has the molecular formula C59H72N9O20P and a molecular weight of 1258.24 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid
• PubChem CID: 174218661
• Molecular Formula: C59H72N9O20P
• Molecular Weight: 1258.24 g/mol
• Exact Mass: 1257.46
• IUPAC Name: 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid
• SMILES: COc1ccc(C(OC[C@]2(CO)CN(CCOCCOCCOP(=O)(OCCC#N)OC[C@@H]3O[C@@H](n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)[C@H](OC(C)=O)[C@@H]3CC(=O)O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C59H72N9O20P/c1-37(2)52(73)63-56-62-51-49(54(75)64-56)61-36-68(51)55-50(86-39(4)70)45(29-48(71)72)46(87-55)32-85-89(77,83-23-10-21-60)84-28-27-81-26-25-80-24-22-66-31-47(67-30-38(3)53(74)65-57(67)76)88-58(33-66,34-69)35-82-59(40-11-8-7-9-12-40,41-13-17-43(78-5)18-14-41)42-15-19-44(79-6)20-16-42/h7-9,11-20,30,36-37,45-47,50,55,69H,10,22-29,31-35H2,1-6H3,(H,71,72)(H,65,74,76)(H2,62,63,64,73,75)/t45-,46+,47-,50-,55-,58-,89?/m1/s1
• InChIKey: HDFDOTFDQOOCPO-ZYTKDMBYSA-N
• XLogP: 4.19
• TPSA: 367.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.24
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid (CID 174218661) is 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

The canonical SMILES for 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid is COc1ccc(C(OC[C@]2(CO)CN(CCOCCOCCOP(=O)(OCCC#N)OC[C@@H]3O[C@@H](n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)[C@H](OC(C)=O)[C@@H]3CC(=O)O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

The InChIKey is HDFDOTFDQOOCPO-ZYTKDMBYSA-N. The full InChI is InChI=1S/C59H72N9O20P/c1-37(2)52(73)63-56-62-51-49(54(75)64-56)61-36-68(51)55-50(86-39(4)70)45(29-48(71)72)46(87-55)32-85-89(77,83-23-10-21-60)84-28-27-81-26-25-80-24-22-66-31-47(67-30-38(3)53(74)65-57(67)76)88-58(33-66,34-69)35-82-59(40-11-8-7-9-12-40,41-13-17-43(78-5)18-14-41)42-15-19-44(79-6)20-16-42/h7-9,11-20,30,36-37,45-47,50,55,69H,10,22-29,31-35H2,1-6H3,(H,71,72)(H,65,74,76)(H2,62,63,64,73,75)/t45-,46+,47-,50-,55-,58-,89?/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid has a molecular weight of 1258.24 g/mol, XLogP of 4.19, 32 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]ethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid is sourced from PubChem (CID 174218661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).