(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol

C22H25FN7O9P — CID 129033303

IUPAC(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol
SMILESNc1nc(F)nc2c1ncn2CO[C@H](COP(=O)(NCc1ccccc1)OCc1ccc([N+](=O)[O-])o1)[C@H](O)CO
InChIInChI=1S/C22H25FN7O9P/c23-22-27-20(24)19-21(28-22)29(12-25-19)13-36-17(16(32)9-31)11-38-40(35,26-8-14-4-2-1-3-5-14)37-10-15-6-7-18(39-15)30(33)34/h1-7,12,16-17,31-32H,8-11,13H2,(H,26,35)(H2,24,27,28)/t16-,17-,40?/m1/s1
InChIKeyNKAKSMYQWJSQHW-ATFCGDBOSA-N
MW581.45 g/mol
LogP1.88
Rot. Bonds15

About (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol

(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol (PubChem CID 129033303) has the molecular formula C22H25FN7O9P and a molecular weight of 581.45 g/mol. Its IUPAC name is (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol.

Molecular Properties

Compound Name(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol
PubChem CID129033303
Molecular FormulaC22H25FN7O9P
Molecular Weight581.45 g/mol
Exact Mass581.14
IUPAC Name(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol
SMILESNc1nc(F)nc2c1ncn2CO[C@H](COP(=O)(NCc1ccccc1)OCc1ccc([N+](=O)[O-])o1)[C@H](O)CO
InChIInChI=1S/C22H25FN7O9P/c23-22-27-20(24)19-21(28-22)29(12-25-19)13-36-17(16(32)9-31)11-38-40(35,26-8-14-4-2-1-3-5-14)37-10-15-6-7-18(39-15)30(33)34/h1-7,12,16-17,31-32H,8-11,13H2,(H,26,35)(H2,24,27,28)/t16-,17-,40?/m1/s1
InChIKeyNKAKSMYQWJSQHW-ATFCGDBOSA-N
XLogP1.88
TPSA223.15 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol?
The IUPAC name of (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol (CID 129033303) is (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol.
What is the SMILES notation for (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol?
The canonical SMILES for (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol is Nc1nc(F)nc2c1ncn2CO[C@H](COP(=O)(NCc1ccccc1)OCc1ccc([N+](=O)[O-])o1)[C@H](O)CO.
What is the InChIKey of (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol?
The InChIKey is NKAKSMYQWJSQHW-ATFCGDBOSA-N. The full InChI is InChI=1S/C22H25FN7O9P/c23-22-27-20(24)19-21(28-22)29(12-25-19)13-36-17(16(32)9-31)11-38-40(35,26-8-14-4-2-1-3-5-14)37-10-15-6-7-18(39-15)30(33)34/h1-7,12,16-17,31-32H,8-11,13H2,(H,26,35)(H2,24,27,28)/t16-,17-,40?/m1/s1.
What are the key properties of (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol?
(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol has a molecular weight of 581.45 g/mol, XLogP of 1.88, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol is sourced from PubChem (CID 129033303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).