2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide

C74H120N27O26P5 — CID 155764207

About 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide

2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 155764207) has the molecular formula C74H120N27O26P5 and a molecular weight of 1958.81 g/mol. Its IUPAC name is 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 155764207
• Molecular Formula: C74H120N27O26P5
• Molecular Weight: 1958.81 g/mol
• Exact Mass: 1957.76
• IUPAC Name: 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)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)(C(C)C)N(C)C)O[C@@H](C6C=C(C)C(=O)NC6=O)C5)O[C@@H](C5C=C(C)C(=O)NC5=O)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)O[C@@H](n2ccc(N)nc2=O)C1
• InChI: InChI=1S/C74H120N27O26P5/c1-42(2)128(113,89(7)8)118-36-48-27-95(31-55(123-48)52-22-43(3)64(104)85-67(52)107)129(114,90(9)10)120-38-49-28-96(32-56(124-49)53-23-44(4)65(105)86-68(53)108)130(115,91(11)12)121-40-51-30-98(35-61(127-51)101-41-81-62-63(101)84-72(78)87-70(62)110)132(117,93(15)16)122-39-50-29-97(34-60(126-50)100-25-45(5)66(106)88-74(100)112)131(116,92(13)14)119-37-47-26-94(33-59(125-47)99-21-19-57(75)83-73(99)111)58(103)24-80-69(109)54(82-46(6)102)18-17-20-79-71(76)77/h19,21-23,25,41-42,47-56,59-61H,17-18,20,24,26-40H2,1-16H3,(H,80,109)(H,82,102)(H2,75,83,111)(H4,76,77,79)(H,85,104,107)(H,86,105,108)(H,88,106,112)(H3,78,84,87,110)/t47-,48-,49-,50-,51-,52?,53?,54?,55+,56+,59+,60+,61+,128?,129?,130?,131?,132?/m0/s1
• InChIKey: MDQSCFVPQNAGMB-XHGBFQARSA-N
• XLogP: -2.30
• TPSA: 647.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 38
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1958.81
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (CID 155764207) is 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)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)(C(C)C)N(C)C)O[C@@H](C6C=C(C)C(=O)NC6=O)C5)O[C@@H](C5C=C(C)C(=O)NC5=O)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)O[C@@H](n2ccc(N)nc2=O)C1.

What is the InChIKey of 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is MDQSCFVPQNAGMB-XHGBFQARSA-N. The full InChI is InChI=1S/C74H120N27O26P5/c1-42(2)128(113,89(7)8)118-36-48-27-95(31-55(123-48)52-22-43(3)64(104)85-67(52)107)129(114,90(9)10)120-38-49-28-96(32-56(124-49)53-23-44(4)65(105)86-68(53)108)130(115,91(11)12)121-40-51-30-98(35-61(127-51)101-41-81-62-63(101)84-72(78)87-70(62)110)132(117,93(15)16)122-39-50-29-97(34-60(126-50)100-25-45(5)66(106)88-74(100)112)131(116,92(13)14)119-37-47-26-94(33-59(125-47)99-21-19-57(75)83-73(99)111)58(103)24-80-69(109)54(82-46(6)102)18-17-20-79-71(76)77/h19,21-23,25,41-42,47-56,59-61H,17-18,20,24,26-40H2,1-16H3,(H,80,109)(H,82,102)(H2,75,83,111)(H4,76,77,79)(H,85,104,107)(H,86,105,108)(H,88,106,112)(H3,78,84,87,110)/t47-,48-,49-,50-,51-,52?,53?,54?,55+,56+,59+,60+,61+,128?,129?,130?,131?,132?/m0/s1.

What are the key properties of 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1958.81 g/mol, XLogP of -2.30, 38 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 155764207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).