2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide — IUPAC name, SMILES, InChIKey & properties

Name: 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide

2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 153430828) has the molecular formula C61H97N33O16P4 and a molecular weight of 1672.56 g/mol. Its IUPAC name is 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name	2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID	153430828
Molecular Formula	C61H97N33O16P4
Molecular Weight	1672.56 g/mol
Exact Mass	1671.67
IUPAC Name	2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
SMILES	CC(=O)NC(CCCN=C(N)N)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)(C(C)C)N(C)C)OC(n5cnc6c(N)ncnc65)C4)OC(n4cnc5c(N)ncnc54)C3)OC(n3cnc4c(N)ncnc43)C2)OC(n2cnc3c(=O)[nH]c(N)nc32)C1
InChI	InChI=1S/C61H97N33O16P4/c1-35(2)111(99,83(4)5)103-24-38-17-88(21-44(108-38)91-31-76-47-51(62)70-28-73-54(47)91)113(101,85(8)9)105-26-40-19-90(23-46(110-40)93-33-78-49-53(64)72-30-75-56(49)93)114(102,86(10)11)106-27-39-18-89(22-45(109-39)92-32-77-48-52(63)71-29-74-55(48)92)112(100,84(6)7)104-25-37-16-87(20-43(107-37)94-34-79-50-57(94)81-61(67)82-59(50)98)42(96)15-69-58(97)41(80-36(3)95)13-12-14-68-60(65)66/h28-35,37-41,43-46H,12-27H2,1-11H3,(H,69,97)(H,80,95)(H2,62,70,73)(H2,63,71,74)(H2,64,72,75)(H4,65,66,68)(H3,67,81,82,98)
InChIKey	CJJFPZVOKYWLJR-UHFFFAOYSA-N
XLogP	-0.79
TPSA	606.16 Å²
H-Bond Donors	9
H-Bond Acceptors	36
Rotatable Bonds	32
Heavy Atoms	114
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.56
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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'}

Analyze 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (CID 153430828) is 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is CC(=O)NC(CCCN=C(N)N)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)(C(C)C)N(C)C)OC(n5cnc6c(N)ncnc65)C4)OC(n4cnc5c(N)ncnc54)C3)OC(n3cnc4c(N)ncnc43)C2)OC(n2cnc3c(=O)[nH]c(N)nc32)C1.

What is the InChIKey of 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is CJJFPZVOKYWLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H97N33O16P4/c1-35(2)111(99,83(4)5)103-24-38-17-88(21-44(108-38)91-31-76-47-51(62)70-28-73-54(47)91)113(101,85(8)9)105-26-40-19-90(23-46(110-40)93-33-78-49-53(64)72-30-75-56(49)93)114(102,86(10)11)106-27-39-18-89(22-45(109-39)92-32-77-48-52(63)71-29-74-55(48)92)112(100,84(6)7)104-25-37-16-87(20-43(107-37)94-34-79-50-57(94)81-61(67)82-59(50)98)42(96)15-69-58(97)41(80-36(3)95)13-12-14-68-60(65)66/h28-35,37-41,43-46H,12-27H2,1-11H3,(H,69,97)(H,80,95)(H2,62,70,73)(H2,63,71,74)(H2,64,72,75)(H4,65,66,68)(H3,67,81,82,98).

What are the key properties of 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

Where does this data come from?

All data for 2-acetamido-N-[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]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 153430828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).