[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate

C33H45N8O7P — CID 169002253

IUPAC[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@@H](N)Cc5ccc(OP(=O)(O)O)cc5)CC4)cc3)c2n1
InChIInChI=1S/C33H45N8O7P/c1-2-3-18-47-32-38-29(35)28-30(39-32)41(33(43)37-28)21-25-6-4-24(5-7-25)20-40-16-13-22(14-17-40)12-15-36-31(42)27(34)19-23-8-10-26(11-9-23)48-49(44,45)46/h4-11,22,27H,2-3,12-21,34H2,1H3,(H,36,42)(H,37,43)(H2,35,38,39)(H2,44,45,46)/t27-/m0/s1
InChIKeyCHYZGMLARLPLPF-MHZLTWQESA-N
MW696.75 g/mol
LogP2.69
Rot. Bonds16

About [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 169002253) has the molecular formula C33H45N8O7P and a molecular weight of 696.75 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID169002253
Molecular FormulaC33H45N8O7P
Molecular Weight696.75 g/mol
Exact Mass696.31
IUPAC Name[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@@H](N)Cc5ccc(OP(=O)(O)O)cc5)CC4)cc3)c2n1
InChIInChI=1S/C33H45N8O7P/c1-2-3-18-47-32-38-29(35)28-30(39-32)41(33(43)37-28)21-25-6-4-24(5-7-25)20-40-16-13-22(14-17-40)12-15-36-31(42)27(34)19-23-8-10-26(11-9-23)48-49(44,45)46/h4-11,22,27H,2-3,12-21,34H2,1H3,(H,36,42)(H,37,43)(H2,35,38,39)(H2,44,45,46)/t27-/m0/s1
InChIKeyCHYZGMLARLPLPF-MHZLTWQESA-N
XLogP2.69
TPSA223.94 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate 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

(2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide
CID 169002266
5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
CID 162737193
N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
CID 162737117
4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
CID 162390747
2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline
CID 162737219
2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;2-aminooxy-N-butylacetamide
CID 162737260
N-[(2S)-1-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-6-[(2-aminooxyacetyl)amino]-1-oxohexan-2-yl]octanamide
CID 162737133
(2S)-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-6-[(2-aminooxyacetyl)amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
CID 169075567
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate
CID 162737130
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate
CID 162737149

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 169002253) is [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@@H](N)Cc5ccc(OP(=O)(O)O)cc5)CC4)cc3)c2n1.
What is the InChIKey of [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is CHYZGMLARLPLPF-MHZLTWQESA-N. The full InChI is InChI=1S/C33H45N8O7P/c1-2-3-18-47-32-38-29(35)28-30(39-32)41(33(43)37-28)21-25-6-4-24(5-7-25)20-40-16-13-22(14-17-40)12-15-36-31(42)27(34)19-23-8-10-26(11-9-23)48-49(44,45)46/h4-11,22,27H,2-3,12-21,34H2,1H3,(H,36,42)(H,37,43)(H2,35,38,39)(H2,44,45,46)/t27-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?
[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 696.75 g/mol, XLogP of 2.69, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 169002253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).