(4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

About (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

(4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 123308216) has the molecular formula C29H31ClN6O6 and a molecular weight of 595.06 g/mol. Its IUPAC name is (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	(4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
PubChem CID	123308216
Molecular Formula	C29H31ClN6O6
Molecular Weight	595.06 g/mol
Exact Mass	594.20
IUPAC Name	(4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILES	Nc1nc(C#CCC2CCN(C(=O)Oc3ccc(Cl)cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)CC2CC2)C(O)[C@@H]1O
InChI	InChI=1S/C29H31ClN6O6/c30-18-6-8-19(9-7-18)41-29(40)35-12-10-16(11-13-35)2-1-3-21-33-26(31)22-27(34-21)36(15-32-22)28-24(39)23(38)25(42-28)20(37)14-17-4-5-17/h6-9,15-17,23-25,28,38-39H,2,4-5,10-14H2,(H2,31,33,34)/t23?,24-,25+,28+/m0/s1
InChIKey	WBEDYXWOLAQQGL-XKMIWIHUSA-N
XLogP	2.70
TPSA	165.92 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 123308216) is (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The canonical SMILES for (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is Nc1nc(C#CCC2CCN(C(=O)Oc3ccc(Cl)cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)CC2CC2)C(O)[C@@H]1O.

What is the InChIKey of (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The InChIKey is WBEDYXWOLAQQGL-XKMIWIHUSA-N. The full InChI is InChI=1S/C29H31ClN6O6/c30-18-6-8-19(9-7-18)41-29(40)35-12-10-16(11-13-35)2-1-3-21-33-26(31)22-27(34-21)36(15-32-22)28-24(39)23(38)25(42-28)20(37)14-17-4-5-17/h6-9,15-17,23-25,28,38-39H,2,4-5,10-14H2,(H2,31,33,34)/t23?,24-,25+,28+/m0/s1.

What are the key properties of (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

(4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 595.06 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 123308216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).