(4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C18H18FN7O5 — CID 24805388

IUPAC(4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESNc1nc(F)nc2c1ncn2[C@H]1C[C@H](CO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H18FN7O5/c19-17-22-15(20)14-16(23-17)25(9-21-14)12-5-13(7-27)24(6-12)18(28)31-8-10-1-3-11(4-2-10)26(29)30/h1-4,9,12-13,27H,5-8H2,(H2,20,22,23)/t12-,13+/m0/s1
InChIKeyISSWRFQPYAXIQP-QWHCGFSZSA-N
MW431.38 g/mol
LogP1.40
Rot. Bonds5

About (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 24805388) has the molecular formula C18H18FN7O5 and a molecular weight of 431.38 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID24805388
Molecular FormulaC18H18FN7O5
Molecular Weight431.38 g/mol
Exact Mass431.14
IUPAC Name(4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESNc1nc(F)nc2c1ncn2[C@H]1C[C@H](CO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H18FN7O5/c19-17-22-15(20)14-16(23-17)25(9-21-14)12-5-13(7-27)24(6-12)18(28)31-8-10-1-3-11(4-2-10)26(29)30/h1-4,9,12-13,27H,5-8H2,(H2,20,22,23)/t12-,13+/m0/s1
InChIKeyISSWRFQPYAXIQP-QWHCGFSZSA-N
XLogP1.40
TPSA162.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25096084
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4R)-2-(difluoromethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 56991440
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
CID 19884145
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 24805388) is (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](CO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ISSWRFQPYAXIQP-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H18FN7O5/c19-17-22-15(20)14-16(23-17)25(9-21-14)12-5-13(7-27)24(6-12)18(28)31-8-10-1-3-11(4-2-10)26(29)30/h1-4,9,12-13,27H,5-8H2,(H2,20,22,23)/t12-,13+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 431.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 24805388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).