2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide

C102H175N58O25P5 — CID 166027995

About 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide

2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide (PubChem CID 166027995) has the molecular formula C102H175N58O25P5 and a molecular weight of 2768.77 g/mol. Its IUPAC name is 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide
• PubChem CID: 166027995
• Molecular Formula: C102H175N58O25P5
• Molecular Weight: 2768.77 g/mol
• Exact Mass: 2767.29
• IUPAC Name: 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide
• SMILES: [H]/N=C(\N)NCCCC(NC(C)=O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)NCC(=O)N1CC(COP(=O)(N(C)C)N2CC(COP(=O)(N(C)C)N3CC(COP(=O)(N(C)C)N4CC(COP(=O)(N(C)C)N5CC(COP(=O)(C(C)C)N(C)C)OC(n6cnc7c(N)ncnc76)C5)OC(n5cnc6c(N)ncnc65)C4)OC(n4cnc5c(N)ncnc54)C3)OC(n3cnc4c(=O)[nH]c(N)nc43)C2)OC(n2ccc(N)nc2=O)C1
• InChI: InChI=1S/C102H175N58O25P5/c1-57(2)186(171,146(4)5)176-45-60-36-152(41-73(182-60)157-53-133-77-81(104)127-50-130-84(77)157)188(173,148(8)9)178-47-61-37-153(42-74(183-61)158-54-134-78-82(105)128-51-131-85(78)158)189(174,149(10)11)179-48-62-38-154(43-75(184-62)159-55-135-79-83(106)129-52-132-86(79)159)190(175,150(12)13)180-49-63-39-155(44-76(185-63)160-56-136-80-87(160)144-101(119)145-94(80)169)187(172,147(6)7)177-46-59-35-151(40-72(181-59)156-33-26-70(103)143-102(156)170)71(162)34-126-88(163)64(20-14-27-120-95(107)108)138-90(165)66(22-16-29-122-97(111)112)140-92(167)68(24-18-31-124-99(115)116)142-93(168)69(25-19-32-125-100(117)118)141-91(166)67(23-17-30-123-98(113)114)139-89(164)65(137-58(3)161)21-15-28-121-96(109)110/h26,33,50-57,59-69,72-76H,14-25,27-32,34-49H2,1-13H3,(H,126,163)(H,137,161)(H,138,165)(H,139,164)(H,140,167)(H,141,166)(H,142,168)(H2,103,143,170)(H2,104,127,130)(H2,105,128,131)(H2,106,129,132)(H4,107,108,120)(H4,109,110,121)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H3,119,144,145,169)
• InChIKey: GMKDTKFCQBYIHL-UHFFFAOYSA-N
• XLogP: -7.12
• TPSA: 1161.58 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 53
• Rotatable Bonds: 68
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2768.77
LogP ≤ 5	-7.12
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide?

The IUPAC name of 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide (CID 166027995) is 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide.

What is the SMILES notation for 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide?

The canonical SMILES for 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide is [H]/N=C(\N)NCCCC(NC(C)=O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)NCC(=O)N1CC(COP(=O)(N(C)C)N2CC(COP(=O)(N(C)C)N3CC(COP(=O)(N(C)C)N4CC(COP(=O)(N(C)C)N5CC(COP(=O)(C(C)C)N(C)C)OC(n6cnc7c(N)ncnc76)C5)OC(n5cnc6c(N)ncnc65)C4)OC(n4cnc5c(N)ncnc54)C3)OC(n3cnc4c(=O)[nH]c(N)nc43)C2)OC(n2ccc(N)nc2=O)C1.

What is the InChIKey of 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide?

The InChIKey is GMKDTKFCQBYIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H175N58O25P5/c1-57(2)186(171,146(4)5)176-45-60-36-152(41-73(182-60)157-53-133-77-81(104)127-50-130-84(77)157)188(173,148(8)9)178-47-61-37-153(42-74(183-61)158-54-134-78-82(105)128-51-131-85(78)158)189(174,149(10)11)179-48-62-38-154(43-75(184-62)159-55-135-79-83(106)129-52-132-86(79)159)190(175,150(12)13)180-49-63-39-155(44-76(185-63)160-56-136-80-87(160)144-101(119)145-94(80)169)187(172,147(6)7)177-46-59-35-151(40-72(181-59)156-33-26-70(103)143-102(156)170)71(162)34-126-88(163)64(20-14-27-120-95(107)108)138-90(165)66(22-16-29-122-97(111)112)140-92(167)68(24-18-31-124-99(115)116)142-93(168)69(25-19-32-125-100(117)118)141-91(166)67(23-17-30-123-98(113)114)139-89(164)65(137-58(3)161)21-15-28-121-96(109)110/h26,33,50-57,59-69,72-76H,14-25,27-32,34-49H2,1-13H3,(H,126,163)(H,137,161)(H,138,165)(H,139,164)(H,140,167)(H,141,166)(H,142,168)(H2,103,143,170)(H2,104,127,130)(H2,105,128,131)(H2,106,129,132)(H4,107,108,120)(H4,109,110,121)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H3,119,144,145,169).

What are the key properties of 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide?

2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide has a molecular weight of 2768.77 g/mol, XLogP of -7.12, 68 rotatable bonds, 31 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide is sourced from PubChem (CID 166027995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).