2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

C74H122N33O25P5 — CID 139504414

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate (PubChem CID 139504414) has the molecular formula C74H122N33O25P5 and a molecular weight of 2028.87 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
• PubChem CID: 139504414
• Molecular Formula: C74H122N33O25P5
• Molecular Weight: 2028.87 g/mol
• Exact Mass: 2027.80
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
• SMILES: CC(C)N1C[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6CCN(C(=O)OCCOCCOCCO)CC6)O[C@@H](n6cnc7c(=O)[nH]c(N)nc76)C5)O[C@@H](Cn5ccc(N)nc5=O)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O[C@@H](Cn3cnc4c(=O)[nH]c(N)nc43)C2)O[C@@H](n2ccc(N)nc2=O)C1
• InChI: InChI=1S/C74H122N33O25P5/c1-47(2)98-29-50(130-57(36-98)105-16-14-56(76)84-73(105)113)39-124-134(116,92(5)6)102-31-49(28-99-44-80-60-63(99)85-69(77)88-66(60)109)129-52(33-102)41-126-137(119,95(11)12)104-35-54(132-59(38-104)107-46-82-62-65(107)87-71(79)90-68(62)111)43-127-135(117,93(7)8)101-30-48(27-97-15-13-55(75)83-72(97)112)128-51(32-101)40-125-136(118,94(9)10)103-34-53(131-58(37-103)106-45-81-61-64(106)86-70(78)89-67(61)110)42-123-133(115,91(3)4)100-19-17-96(18-20-100)74(114)122-26-25-121-24-23-120-22-21-108/h13-16,44-54,57-59,108H,17-43H2,1-12H3,(H2,75,83,112)(H2,76,84,113)(H3,77,85,88,109)(H3,78,86,89,110)(H3,79,87,90,111)/t48-,49-,50-,51-,52-,53-,54-,57+,58+,59+,133?,134?,135?,136?,137?/m0/s1
• InChIKey: KGAFMDXGXXFGKU-LVZYUAJNSA-N
• XLogP: -1.83
• TPSA: 672.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 44
• Rotatable Bonds: 41
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.87
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	44

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-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate (CID 139504414) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate.

What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate is CC(C)N1C[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6CCN(C(=O)OCCOCCOCCO)CC6)O[C@@H](n6cnc7c(=O)[nH]c(N)nc76)C5)O[C@@H](Cn5ccc(N)nc5=O)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O[C@@H](Cn3cnc4c(=O)[nH]c(N)nc43)C2)O[C@@H](n2ccc(N)nc2=O)C1.

What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The InChIKey is KGAFMDXGXXFGKU-LVZYUAJNSA-N. The full InChI is InChI=1S/C74H122N33O25P5/c1-47(2)98-29-50(130-57(36-98)105-16-14-56(76)84-73(105)113)39-124-134(116,92(5)6)102-31-49(28-99-44-80-60-63(99)85-69(77)88-66(60)109)129-52(33-102)41-126-137(119,95(11)12)104-35-54(132-59(38-104)107-46-82-62-65(107)87-71(79)90-68(62)111)43-127-135(117,93(7)8)101-30-48(27-97-15-13-55(75)83-72(97)112)128-51(32-101)40-125-136(118,94(9)10)103-34-53(131-58(37-103)106-45-81-61-64(106)86-70(78)89-67(61)110)42-123-133(115,91(3)4)100-19-17-96(18-20-100)74(114)122-26-25-121-24-23-120-22-21-108/h13-16,44-54,57-59,108H,17-43H2,1-12H3,(H2,75,83,112)(H2,76,84,113)(H3,77,85,88,109)(H3,78,86,89,110)(H3,79,87,90,111)/t48-,49-,50-,51-,52-,53-,54-,57+,58+,59+,133?,134?,135?,136?,137?/m0/s1.

What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate has a molecular weight of 2028.87 g/mol, XLogP of -1.83, 41 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6S)-6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[(4-amino-2-oxopyrimidin-1-yl)methyl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate is sourced from PubChem (CID 139504414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).