(2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol

C21H25N7O5 — CID 171816509

IUPAC(2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol
SMILESCCNc1nc2c(N3CCc4ccc([N+](=O)[O-])cc4C3)ncnc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N7O5/c1-3-22-21-25-15-18(26-7-6-12-4-5-14(28(31)32)8-13(12)9-26)23-10-24-19(15)27(21)20-17(30)16(29)11(2)33-20/h4-5,8,10-11,16-17,20,29-30H,3,6-7,9H2,1-2H3,(H,22,25)/t11-,16-,17-,20-/m1/s1
InChIKeyACHMAVWXUPVCKH-WCYMFGLZSA-N
MW455.48 g/mol
LogP1.37
Rot. Bonds5

About (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 171816509) has the molecular formula C21H25N7O5 and a molecular weight of 455.48 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID171816509
Molecular FormulaC21H25N7O5
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name(2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol
SMILESCCNc1nc2c(N3CCc4ccc([N+](=O)[O-])cc4C3)ncnc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N7O5/c1-3-22-21-25-15-18(26-7-6-12-4-5-14(28(31)32)8-13(12)9-26)23-10-24-19(15)27(21)20-17(30)16(29)11(2)33-20/h4-5,8,10-11,16-17,20,29-30H,3,6-7,9H2,1-2H3,(H,22,25)/t11-,16-,17-,20-/m1/s1
InChIKeyACHMAVWXUPVCKH-WCYMFGLZSA-N
XLogP1.37
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol with MolForge

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Related Compounds

6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine
CID 171816523
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 133350124
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate
CID 133350140
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(3-nitrophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 10049042
(2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 171816599
(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816427
N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine
CID 133419544
[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 169003821
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol (CID 171816509) is (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol is CCNc1nc2c(N3CCc4ccc([N+](=O)[O-])cc4C3)ncnc2n1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is ACHMAVWXUPVCKH-WCYMFGLZSA-N. The full InChI is InChI=1S/C21H25N7O5/c1-3-22-21-25-15-18(26-7-6-12-4-5-14(28(31)32)8-13(12)9-26)23-10-24-19(15)27(21)20-17(30)16(29)11(2)33-20/h4-5,8,10-11,16-17,20,29-30H,3,6-7,9H2,1-2H3,(H,22,25)/t11-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 455.48 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 171816509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).