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

C72H117N32O24P5 — CID 153430827

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

(2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-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]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 153430827) has the molecular formula C72H117N32O24P5 and a molecular weight of 1969.80 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-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]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-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]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 153430827
• Molecular Formula: C72H117N32O24P5
• Molecular Weight: 1969.80 g/mol
• Exact Mass: 1968.76
• IUPAC Name: (2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-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]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](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](n6cc(C)c(=O)[nH]c6=O)C5)O[C@@H](n5ccc(N)nc5=O)C4)O[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C2)O[C@@H](n2cnc3c(N)ncnc32)C1
• InChI: InChI=1S/C72H117N32O24P5/c1-42(2)129(114,90(6)7)119-34-47-25-97(31-56(126-47)101-22-43(3)64(107)88-71(101)112)131(116,92(10)11)121-36-48-26-96(30-55(125-48)100-20-18-52(73)85-70(100)111)130(115,91(8)9)122-37-49-27-98(32-57(127-49)102-23-44(4)65(108)89-72(102)113)132(117,93(12)13)123-38-50-28-99(33-58(128-50)104-41-83-60-63(104)86-69(77)87-67(60)110)133(118,94(14)15)120-35-46-24-95(29-54(124-46)103-40-82-59-61(74)80-39-81-62(59)103)53(106)21-79-66(109)51(84-45(5)105)17-16-19-78-68(75)76/h18,20,22-23,39-42,46-51,54-58H,16-17,19,21,24-38H2,1-15H3,(H,79,109)(H,84,105)(H2,73,85,111)(H2,74,80,81)(H4,75,76,78)(H,88,107,112)(H,89,108,113)(H3,77,86,87,110)/t46-,47-,48-,49-,50-,51-,54+,55+,56+,57+,58+,129?,130?,131?,132?,133?/m0/s1
• InChIKey: APVODQGAHAIGRE-ZPJUOFFJSA-N
• XLogP: -2.20
• TPSA: 679.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 38
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.80
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

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

The IUPAC name of (2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-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]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (CID 153430827) is (2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-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]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-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]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](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](n6cc(C)c(=O)[nH]c6=O)C5)O[C@@H](n5ccc(N)nc5=O)C4)O[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C2)O[C@@H](n2cnc3c(N)ncnc32)C1.

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

The InChIKey is APVODQGAHAIGRE-ZPJUOFFJSA-N. The full InChI is InChI=1S/C72H117N32O24P5/c1-42(2)129(114,90(6)7)119-34-47-25-97(31-56(126-47)101-22-43(3)64(107)88-71(101)112)131(116,92(10)11)121-36-48-26-96(30-55(125-48)100-20-18-52(73)85-70(100)111)130(115,91(8)9)122-37-49-27-98(32-57(127-49)102-23-44(4)65(108)89-72(102)113)132(117,93(12)13)123-38-50-28-99(33-58(128-50)104-41-83-60-63(104)86-69(77)87-67(60)110)133(118,94(14)15)120-35-46-24-95(29-54(124-46)103-40-82-59-61(74)80-39-81-62(59)103)53(106)21-79-66(109)51(84-45(5)105)17-16-19-78-68(75)76/h18,20,22-23,39-42,46-51,54-58H,16-17,19,21,24-38H2,1-15H3,(H,79,109)(H,84,105)(H2,73,85,111)(H2,74,80,81)(H4,75,76,78)(H,88,107,112)(H,89,108,113)(H3,77,86,87,110)/t46-,47-,48-,49-,50-,51-,54+,55+,56+,57+,58+,129?,130?,131?,132?,133?/m0/s1.

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

(2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-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]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1969.80 g/mol, XLogP of -2.20, 38 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-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]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 153430827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).